(4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one

C13H15O2P — CID 167093215

IUPAC(4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one
SMILESCC1C2CC(=O)[C@H]1CP2(=O)c1ccccc1
InChIInChI=1S/C13H15O2P/c1-9-11-8-16(15,13(9)7-12(11)14)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9?,11-,13?,16?/m0/s1
InChIKeyBYVFHANFWRRWEV-LQYUGZBCSA-N
MW234.23 g/mol
LogP2.28
Rot. Bonds1

About (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one

(4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one (PubChem CID 167093215) has the molecular formula C13H15O2P and a molecular weight of 234.23 g/mol. Its IUPAC name is (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one.

Molecular Properties

Compound Name(4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one
PubChem CID167093215
Molecular FormulaC13H15O2P
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one
SMILESCC1C2CC(=O)[C@H]1CP2(=O)c1ccccc1
InChIInChI=1S/C13H15O2P/c1-9-11-8-16(15,13(9)7-12(11)14)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9?,11-,13?,16?/m0/s1
InChIKeyBYVFHANFWRRWEV-LQYUGZBCSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one?
The IUPAC name of (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one (CID 167093215) is (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one.
What is the SMILES notation for (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one?
The canonical SMILES for (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one is CC1C2CC(=O)[C@H]1CP2(=O)c1ccccc1.
What is the InChIKey of (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one?
The InChIKey is BYVFHANFWRRWEV-LQYUGZBCSA-N. The full InChI is InChI=1S/C13H15O2P/c1-9-11-8-16(15,13(9)7-12(11)14)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9?,11-,13?,16?/m0/s1.
What are the key properties of (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one?
(4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one has a molecular weight of 234.23 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one is sourced from PubChem (CID 167093215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).