[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate

C31H24O4 — CID 170936691

IUPAC[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
SMILESCC12c3ccccc3C(c3ccccc31)[C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C31H24O4/c1-31-24-18-10-8-16-22(24)26(23-17-9-11-19-25(23)31)27(34-29(32)20-12-4-2-5-13-20)28(31)35-30(33)21-14-6-3-7-15-21/h2-19,26-28H,1H3/t26?,27-,28-,31?/m1/s1
InChIKeyRMTFJUVQMOFZEK-IXWSDTCWSA-N
MW460.53 g/mol
LogP5.90
Rot. Bonds4

About [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate

[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate (PubChem CID 170936691) has the molecular formula C31H24O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate.

Molecular Properties

Compound Name[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
PubChem CID170936691
Molecular FormulaC31H24O4
Molecular Weight460.53 g/mol
Exact Mass460.17
IUPAC Name[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
SMILESCC12c3ccccc3C(c3ccccc31)[C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C31H24O4/c1-31-24-18-10-8-16-22(24)26(23-17-9-11-19-25(23)31)27(34-29(32)20-12-4-2-5-13-20)28(31)35-30(33)21-14-6-3-7-15-21/h2-19,26-28H,1H3/t26?,27-,28-,31?/m1/s1
InChIKeyRMTFJUVQMOFZEK-IXWSDTCWSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(15R,16S)-16-benzoyloxy-8-methyl-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

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Frequently Asked Questions

What is the IUPAC name of [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate?
The IUPAC name of [(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) is [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate.
What is the SMILES notation for [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate?
The canonical SMILES for [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate is CC12c3ccccc3C(c3ccccc31)[C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate?
The InChIKey is RMTFJUVQMOFZEK-IXWSDTCWSA-N. The full InChI is InChI=1S/C31H24O4/c1-31-24-18-10-8-16-22(24)26(23-17-9-11-19-25(23)31)27(34-29(32)20-12-4-2-5-13-20)28(31)35-30(33)21-14-6-3-7-15-21/h2-19,26-28H,1H3/t26?,27-,28-,31?/m1/s1.
What are the key properties of [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate?
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate has a molecular weight of 460.53 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate is sourced from PubChem (CID 170936691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).