(4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one

C12H12O2 — CID 13483239

IUPAC(4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C12H12O2/c1-8-9(2)12(13)14-11(8)10-6-4-3-5-7-10/h3-8,11H,2H2,1H3/t8-,11+/m0/s1
InChIKeyZIWATCVURPQWQF-GZMMTYOYSA-N
MW188.23 g/mol
LogP2.48
Rot. Bonds1

About (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one

(4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one (PubChem CID 13483239) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one
PubChem CID13483239
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C12H12O2/c1-8-9(2)12(13)14-11(8)10-6-4-3-5-7-10/h3-8,11H,2H2,1H3/t8-,11+/m0/s1
InChIKeyZIWATCVURPQWQF-GZMMTYOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one?
The IUPAC name of (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one (CID 13483239) is (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one?
The canonical SMILES for (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one is C=C1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one?
The InChIKey is ZIWATCVURPQWQF-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-8-9(2)12(13)14-11(8)10-6-4-3-5-7-10/h3-8,11H,2H2,1H3/t8-,11+/m0/s1.
What are the key properties of (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one?
(4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one has a molecular weight of 188.23 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one is sourced from PubChem (CID 13483239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).