(2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one

C22H35O2P3 — CID 71277383

IUPAC(2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1Cc1cccc(C)c1)OP(P)P
InChIInChI=1S/C22H35O2P3/c1-4-5-6-10-19(24-27(25)26)11-12-20-17(3)14-22(23)21(20)15-18-9-7-8-16(2)13-18/h7-9,11-13,17,19-21H,4-6,10,14-15,25-26H2,1-3H3/b12-11+/t17-,19+,20+,21-/m1/s1
InChIKeyMAFCFGYTOJCLGK-OFQPYYHQSA-N
MW424.44 g/mol
LogP6.88
Rot. Bonds10

About (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one

(2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one (PubChem CID 71277383) has the molecular formula C22H35O2P3 and a molecular weight of 424.44 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one
PubChem CID71277383
Molecular FormulaC22H35O2P3
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name(2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1Cc1cccc(C)c1)OP(P)P
InChIInChI=1S/C22H35O2P3/c1-4-5-6-10-19(24-27(25)26)11-12-20-17(3)14-22(23)21(20)15-18-9-7-8-16(2)13-18/h7-9,11-13,17,19-21H,4-6,10,14-15,25-26H2,1-3H3/b12-11+/t17-,19+,20+,21-/m1/s1
InChIKeyMAFCFGYTOJCLGK-OFQPYYHQSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one (CID 71277383) is (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one is CCCCC[C@@H](/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1Cc1cccc(C)c1)OP(P)P.
What is the InChIKey of (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one?
The InChIKey is MAFCFGYTOJCLGK-OFQPYYHQSA-N. The full InChI is InChI=1S/C22H35O2P3/c1-4-5-6-10-19(24-27(25)26)11-12-20-17(3)14-22(23)21(20)15-18-9-7-8-16(2)13-18/h7-9,11-13,17,19-21H,4-6,10,14-15,25-26H2,1-3H3/b12-11+/t17-,19+,20+,21-/m1/s1.
What are the key properties of (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one?
(2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one has a molecular weight of 424.44 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one is sourced from PubChem (CID 71277383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).