[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate

C27H24O4 — CID 163439273

IUPAC[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
SMILESCc1ccc(C)c2c1C1CC2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O4/c1-16-13-14-17(2)23-21-15-20(22(16)23)24(30-26(28)18-9-5-3-6-10-18)25(21)31-27(29)19-11-7-4-8-12-19/h3-14,20-21,24-25H,15H2,1-2H3/t20?,21?,24-,25+
InChIKeyAXDFAMZYQKBWOE-SDAXMRTPSA-N
MW412.49 g/mol
LogP5.34
Rot. Bonds4

About [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate

[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate (PubChem CID 163439273) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate.

Molecular Properties

Compound Name[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
PubChem CID163439273
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
SMILESCc1ccc(C)c2c1C1CC2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O4/c1-16-13-14-17(2)23-21-15-20(22(16)23)24(30-26(28)18-9-5-3-6-10-18)25(21)31-27(29)19-11-7-4-8-12-19/h3-14,20-21,24-25H,15H2,1-2H3/t20?,21?,24-,25+
InChIKeyAXDFAMZYQKBWOE-SDAXMRTPSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl) benzoate
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[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
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(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
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Frequently Asked Questions

What is the IUPAC name of [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate?
The IUPAC name of [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate (CID 163439273) is [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate.
What is the SMILES notation for [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate?
The canonical SMILES for [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate is Cc1ccc(C)c2c1C1CC2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate?
The InChIKey is AXDFAMZYQKBWOE-SDAXMRTPSA-N. The full InChI is InChI=1S/C27H24O4/c1-16-13-14-17(2)23-21-15-20(22(16)23)24(30-26(28)18-9-5-3-6-10-18)25(21)31-27(29)19-11-7-4-8-12-19/h3-14,20-21,24-25H,15H2,1-2H3/t20?,21?,24-,25+.
What are the key properties of [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate?
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate has a molecular weight of 412.49 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate is sourced from PubChem (CID 163439273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).