[(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

C32H25O4P — CID 174195607

IUPAC[(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
SMILESCPC12c3ccccc3[C@@]13c1ccccc1C3C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C32H25O4P/c1-37-32-25-19-11-10-18-24(25)31(32)23-17-9-8-16-22(23)26(31)27(35-29(33)20-12-4-2-5-13-20)28(32)36-30(34)21-14-6-3-7-15-21/h2-19,26-28,37H,1H3/t26?,27?,28?,31-,32?/m1/s1
InChIKeyOVPHCZIALSFVOB-NZTNGLCLSA-N
MW504.52 g/mol
LogP6.05
Rot. Bonds5

About [(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

[(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 (PubChem CID 174195607) has the molecular formula C32H25O4P and a molecular weight of 504.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174195607
Molecular FormulaC32H25O4P
Molecular Weight504.52 g/mol
Exact Mass504.15
IUPAC Name[(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
SMILESCPC12c3ccccc3[C@@]13c1ccccc1C3C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C32H25O4P/c1-37-32-25-19-11-10-18-24(25)31(32)23-17-9-8-16-22(23)26(31)27(35-29(33)20-12-4-2-5-13-20)28(32)36-30(34)21-14-6-3-7-15-21/h2-19,26-28,37H,1H3/t26?,27?,28?,31-,32?/m1/s1
InChIKeyOVPHCZIALSFVOB-NZTNGLCLSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 174195609
[(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
[(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
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate
CID 174181863
[(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
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(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-methylphosphanyl-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-methylphosphanyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate (CID 174195607) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CPC12c3ccccc3[C@@]13c1ccccc1C3C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is OVPHCZIALSFVOB-NZTNGLCLSA-N. The full InChI is InChI=1S/C32H25O4P/c1-37-32-25-19-11-10-18-24(25)31(32)23-17-9-8-16-22(23)26(31)27(35-29(33)20-12-4-2-5-13-20)28(32)36-30(34)21-14-6-3-7-15-21/h2-19,26-28,37H,1H3/t26?,27?,28?,31-,32?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 504.52 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174195607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).