ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate

C36H35O3P — CID 12530373

IUPACethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)[C@@H]1CC=C(C)C[C@H]1c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35O3P/c1-3-39-36(38)35(34(37)32-25-24-27(2)26-33(32)28-16-8-4-9-17-28)40(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-24,32-33H,3,25-26H2,1-2H3/t32-,33+/m1/s1
InChIKeyFKYDIONWXDELAA-SAIUNTKASA-N
MW546.65 g/mol
LogP6.43
Rot. Bonds8

About ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate

ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate (PubChem CID 12530373) has the molecular formula C36H35O3P and a molecular weight of 546.65 g/mol. Its IUPAC name is ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
PubChem CID12530373
Molecular FormulaC36H35O3P
Molecular Weight546.65 g/mol
Exact Mass546.23
IUPAC Nameethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)[C@@H]1CC=C(C)C[C@H]1c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35O3P/c1-3-39-36(38)35(34(37)32-25-24-27(2)26-33(32)28-16-8-4-9-17-28)40(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-24,32-33H,3,25-26H2,1-2H3/t32-,33+/m1/s1
InChIKeyFKYDIONWXDELAA-SAIUNTKASA-N
XLogP6.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate?
The IUPAC name of ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate (CID 12530373) is ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate.
What is the SMILES notation for ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate?
The canonical SMILES for ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate is CCOC(=O)C(C(=O)[C@@H]1CC=C(C)C[C@H]1c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate?
The InChIKey is FKYDIONWXDELAA-SAIUNTKASA-N. The full InChI is InChI=1S/C36H35O3P/c1-3-39-36(38)35(34(37)32-25-24-27(2)26-33(32)28-16-8-4-9-17-28)40(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-24,32-33H,3,25-26H2,1-2H3/t32-,33+/m1/s1.
What are the key properties of ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate?
ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate has a molecular weight of 546.65 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,6R)-4-methyl-6-phenylcyclohex-3-en-1-yl]-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate is sourced from PubChem (CID 12530373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).