[(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

C32H26O4 — CID 170674422

IUPAC[(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
SMILESCc1cccc2c1[C@H]1c3cccc(C)c3[C@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C32H26O4/c1-19-11-9-17-23-25(19)27-24-18-10-12-20(2)26(24)28(23)30(36-32(34)22-15-7-4-8-16-22)29(27)35-31(33)21-13-5-3-6-14-21/h3-18,27-30H,1-2H3/t27-,28+,29?,30?
InChIKeyOQUYAUZMQJTING-WNUBJLNHSA-N
MW474.56 g/mol
LogP6.35
Rot. Bonds4

About [(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

[(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 (PubChem CID 170674422) has the molecular formula C32H26O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170674422
Molecular FormulaC32H26O4
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name[(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
SMILESCc1cccc2c1[C@H]1c3cccc(C)c3[C@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C32H26O4/c1-19-11-9-17-23-25(19)27-24-18-10-12-20(2)26(24)28(23)30(36-32(34)22-15-7-4-8-16-22)29(27)35-31(33)21-13-5-3-6-14-21/h3-18,27-30H,1-2H3/t27-,28+,29?,30?
InChIKeyOQUYAUZMQJTING-WNUBJLNHSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
[(1R,8S)-16-benzoyloxy-3,10-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673882
[(1R,8S)-16-benzoyloxy-3,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673852
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
[(1S,8S)-16-benzoyloxy-3,6,10-tritert-butyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaenyl] benzoate
CID 170674139
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273
[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182898
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
CID 174182960
[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195865
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[3-benzoyloxy-4-(3,6-diiodo-2-methylphenyl)-5,8-diiodo-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195754
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc2c1[C@H]1c3cccc(C)c3[C@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is OQUYAUZMQJTING-WNUBJLNHSA-N. The full InChI is InChI=1S/C32H26O4/c1-19-11-9-17-23-25(19)27-24-18-10-12-20(2)26(24)28(23)30(36-32(34)22-15-7-4-8-16-22)29(27)35-31(33)21-13-5-3-6-14-21/h3-18,27-30H,1-2H3/t27-,28+,29?,30?.
What are the key properties of [(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?
[(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 has a molecular weight of 474.56 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170674422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).