(4S,5S)-4-benzoyl-5-methyloxolan-2-one

C12H12O3 — CID 99865015

IUPAC(4S,5S)-4-benzoyl-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-8-10(7-11(13)15-8)12(14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10-/m0/s1
InChIKeyVIPSLPMDEOPEDM-WPRPVWTQSA-N
MW204.23 g/mol
LogP1.82
Rot. Bonds2

About (4S,5S)-4-benzoyl-5-methyloxolan-2-one

(4S,5S)-4-benzoyl-5-methyloxolan-2-one (PubChem CID 99865015) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (4S,5S)-4-benzoyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-benzoyl-5-methyloxolan-2-one
PubChem CID99865015
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name(4S,5S)-4-benzoyl-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-8-10(7-11(13)15-8)12(14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10-/m0/s1
InChIKeyVIPSLPMDEOPEDM-WPRPVWTQSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzoyl-5-methyloxolan-2-one?
The IUPAC name of (4S,5S)-4-benzoyl-5-methyloxolan-2-one (CID 99865015) is (4S,5S)-4-benzoyl-5-methyloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-benzoyl-5-methyloxolan-2-one?
The canonical SMILES for (4S,5S)-4-benzoyl-5-methyloxolan-2-one is C[C@@H]1OC(=O)C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of (4S,5S)-4-benzoyl-5-methyloxolan-2-one?
The InChIKey is VIPSLPMDEOPEDM-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-10(7-11(13)15-8)12(14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10-/m0/s1.
What are the key properties of (4S,5S)-4-benzoyl-5-methyloxolan-2-one?
(4S,5S)-4-benzoyl-5-methyloxolan-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-benzoyl-5-methyloxolan-2-one is sourced from PubChem (CID 99865015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).