[(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate

C29H34O4P2 — CID 174181743

IUPAC[(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate
SMILESCP[C@]12CCC(P)(C1)C1C2C2(C)CC1(C)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C29H34O4P2/c1-26-16-27(2,21-20(26)28(34)14-15-29(21,17-28)35-3)23(33-25(31)19-12-8-5-9-13-19)22(26)32-24(30)18-10-6-4-7-11-18/h4-13,20-23,35H,14-17,34H2,1-3H3/t20?,21?,22?,23?,26?,27?,28?,29-/m1/s1
InChIKeyFWEOOQBFSRHRRN-YQJSUTHNSA-N
MW508.54 g/mol
LogP5.96
Rot. Bonds5

About [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate

[(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate (PubChem CID 174181743) has the molecular formula C29H34O4P2 and a molecular weight of 508.54 g/mol. Its IUPAC name is [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate.

Molecular Properties

Compound Name[(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate
PubChem CID174181743
Molecular FormulaC29H34O4P2
Molecular Weight508.54 g/mol
Exact Mass508.19
IUPAC Name[(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate
SMILESCP[C@]12CCC(P)(C1)C1C2C2(C)CC1(C)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C29H34O4P2/c1-26-16-27(2,21-20(26)28(34)14-15-29(21,17-28)35-3)23(33-25(31)19-12-8-5-9-13-19)22(26)32-24(30)18-10-6-4-7-11-18/h4-13,20-23,35H,14-17,34H2,1-3H3/t20?,21?,22?,23?,26?,27?,28?,29-/m1/s1
InChIKeyFWEOOQBFSRHRRN-YQJSUTHNSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate
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[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
CID 170939204
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(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
[(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
[(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
(1-methylcyclopropyl) benzoate
CID 14416714

Frequently Asked Questions

What is the IUPAC name of [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate?
The IUPAC name of [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate (CID 174181743) is [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate.
What is the SMILES notation for [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate?
The canonical SMILES for [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate is CP[C@]12CCC(P)(C1)C1C2C2(C)CC1(C)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.
What is the InChIKey of [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate?
The InChIKey is FWEOOQBFSRHRRN-YQJSUTHNSA-N. The full InChI is InChI=1S/C29H34O4P2/c1-26-16-27(2,21-20(26)28(34)14-15-29(21,17-28)35-3)23(33-25(31)19-12-8-5-9-13-19)22(26)32-24(30)18-10-6-4-7-11-18/h4-13,20-23,35H,14-17,34H2,1-3H3/t20?,21?,22?,23?,26?,27?,28?,29-/m1/s1.
What are the key properties of [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate?
[(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate has a molecular weight of 508.54 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate is sourced from PubChem (CID 174181743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).