(1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol

C24H31O2P — CID 98040527

IUPAC(1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol
SMILESCC(C)=C[C@@H]([C@@H](O)C1CCCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31O2P/c1-19(2)18-23(24(25)20-12-6-3-7-13-20)27(26,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h4-5,8-11,14-18,20,23-25H,3,6-7,12-13H2,1-2H3/t23-,24-/m0/s1
InChIKeyFOACQDQSDXLHMH-ZEQRLZLVSA-N
MW382.48 g/mol
LogP5.28
Rot. Bonds6

About (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol

(1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol (PubChem CID 98040527) has the molecular formula C24H31O2P and a molecular weight of 382.48 g/mol. Its IUPAC name is (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol
PubChem CID98040527
Molecular FormulaC24H31O2P
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol
SMILESCC(C)=C[C@@H]([C@@H](O)C1CCCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31O2P/c1-19(2)18-23(24(25)20-12-6-3-7-13-20)27(26,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h4-5,8-11,14-18,20,23-25H,3,6-7,12-13H2,1-2H3/t23-,24-/m0/s1
InChIKeyFOACQDQSDXLHMH-ZEQRLZLVSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol?
The IUPAC name of (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol (CID 98040527) is (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol.
What is the SMILES notation for (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol?
The canonical SMILES for (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol is CC(C)=C[C@@H]([C@@H](O)C1CCCCC1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol?
The InChIKey is FOACQDQSDXLHMH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H31O2P/c1-19(2)18-23(24(25)20-12-6-3-7-13-20)27(26,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h4-5,8-11,14-18,20,23-25H,3,6-7,12-13H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol?
(1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol has a molecular weight of 382.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol is sourced from PubChem (CID 98040527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).