Mrv0541 05061312032D
27 29 0 0 0 0 999 V2000
0.3205 -0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9887 0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 -0.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0574 -0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -1.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 2.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 -1.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 -3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020504
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C(CC2C(OC(C)=O)C3=C(C)C(CC13C2(C)C)OC(C)=O)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3
> <INCHI_KEY>
LCYMMMXHRHJXJB-UHFFFAOYSA-N
> <FORMULA>
C21H30O6
> <MOLECULAR_WEIGHT>
378.4593
> <EXACT_MASS>
378.204238692
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
40.94323374474434
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,9-bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
1.6884433916666675
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.533431651214577
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
97.42879999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,9-bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020504
> <GENERIC_NAME>
Sugetriol triacetate
$$$$