1.0 2010-04-08 22:12:33 UTC 2018-05-29 01:27:33 UTC FDB016638 6-Hydroxysandoricin Constituent of Sandoricum koetjape (santol) 6-Hydroxysandoricin C31H40O12 604.6421 604.251976744 methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]-2-hydroxyacetate methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]-2-hydroxyacetate 133585-56-5 COC(=O)C(O)C1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3 NKHYHRMLCJNKHW-UHFFFAOYSA-N belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Tetracarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Aromatic heteropolycyclic compounds Carbonyl compounds Delta valerolactones Dialkyl ethers Furans Heteroaromatic compounds Hydrocarbon derivatives Methyl esters Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Alcohol Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid ester Delta valerolactone Delta_valerolactone Dialkyl ether Ether Furan Heteroaromatic compound Hydrocarbon derivative Lactone Methyl ester Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Tetracarboxylic acid or derivatives logp 2.73 ALOGPS logs -3.93 ALOGPS solubility 7.06e-02 g/l ALOGPS melting_point Mp 250-255° dec. logp 1.17 ChemAxon pka_strongest_acidic 11.44 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]-2-hydroxyacetate ChemAxon average_mass 604.6421 ChemAxon mono_mass 604.251976744 ChemAxon smiles COC(=O)C(O)C1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O ChemAxon formula C31H40O12 ChemAxon inchi InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3 ChemAxon inchikey NKHYHRMLCJNKHW-UHFFFAOYSA-N ChemAxon polar_surface_area 168.03 ChemAxon refractivity 144.9 ChemAxon polarizability 60.82 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 56751 Specdb::MsMs 56752 Specdb::MsMs 56753 Specdb::MsMs 112260 Specdb::MsMs 112261 Specdb::MsMs 112262 Specdb::MsMs 2824909 Specdb::MsMs 2824910 Specdb::MsMs 2824911 Specdb::MsMs 2854153 Specdb::MsMs 2854154 Specdb::MsMs 2854155 Specdb::CMs 14472 Specdb::CMs 45457 Specdb::CMs 475737 Specdb::CMs 475738 Specdb::CMs 475739 Specdb::CMs 475740 Specdb::CMs 475741 Specdb::CMs 792209 HMDB37556 #<Reference:0x000055ce31edb250>