[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate

C31H21BrO4 — CID 174195609

IUPAC[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2(Br)c3ccccc3[C@@]23c2ccccc2C13)c1ccccc1
InChIInChI=1S/C31H21BrO4/c32-31-24-18-10-9-17-23(24)30(31)22-16-8-7-15-21(22)25(30)26(35-28(33)19-11-3-1-4-12-19)27(31)36-29(34)20-13-5-2-6-14-20/h1-18,25-27H/t25?,26?,27?,30-,31?/m1/s1
InChIKeyCZOVDADTHLGVDZ-QTOQHBCNSA-N
MW537.41 g/mol
LogP6.14
Rot. Bonds4

About [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate

[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate (PubChem CID 174195609) has the molecular formula C31H21BrO4 and a molecular weight of 537.41 g/mol. Its IUPAC name is [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate.

Molecular Properties

Compound Name[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
PubChem CID174195609
Molecular FormulaC31H21BrO4
Molecular Weight537.41 g/mol
Exact Mass536.06
IUPAC Name[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2(Br)c3ccccc3[C@@]23c2ccccc2C13)c1ccccc1
InChIInChI=1S/C31H21BrO4/c32-31-24-18-10-9-17-23(24)30(31)22-16-8-7-15-21(22)25(30)26(35-28(33)19-11-3-1-4-12-19)27(31)36-29(34)20-13-5-2-6-14-20/h1-18,25-27H/t25?,26?,27?,30-,31?/m1/s1
InChIKeyCZOVDADTHLGVDZ-QTOQHBCNSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate with MolForge

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Related Compounds

[(1R,11S)-10-benzoyloxy-11-iodo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 170936773
[(1R)-10-benzoyloxy-11-methylphosphanyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 174195607
[(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
(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate
CID 170674204
[(1R,11R)-10-benzoyloxy-13-fluoro-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaenyl] benzoate
CID 170936727
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
CID 85352243
[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 170936760
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923

Frequently Asked Questions

What is the IUPAC name of [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
The IUPAC name of [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate (CID 174195609) is [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate.
What is the SMILES notation for [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
The canonical SMILES for [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate is O=C(OC1C(OC(=O)c2ccccc2)C2(Br)c3ccccc3[C@@]23c2ccccc2C13)c1ccccc1.
What is the InChIKey of [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
The InChIKey is CZOVDADTHLGVDZ-QTOQHBCNSA-N. The full InChI is InChI=1S/C31H21BrO4/c32-31-24-18-10-9-17-23(24)30(31)22-16-8-7-15-21(22)25(30)26(35-28(33)19-11-3-1-4-12-19)27(31)36-29(34)20-13-5-2-6-14-20/h1-18,25-27H/t25?,26?,27?,30-,31?/m1/s1.
What are the key properties of [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate has a molecular weight of 537.41 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate is sourced from PubChem (CID 174195609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).