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

C18H16O2 — CID 52943062

IUPAC(4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16O2/c1-12-8-10-15(11-9-12)17-16(13(2)18(19)20-17)14-6-4-3-5-7-14/h3-11,16-17H,2H2,1H3/t16-,17-/m1/s1
InChIKeyMOVUBWSSSFVLRD-IAGOWNOFSA-N
MW264.32 g/mol
LogP3.93
Rot. Bonds2

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

(4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one (PubChem CID 52943062) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one
PubChem CID52943062
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16O2/c1-12-8-10-15(11-9-12)17-16(13(2)18(19)20-17)14-6-4-3-5-7-14/h3-11,16-17H,2H2,1H3/t16-,17-/m1/s1
InChIKeyMOVUBWSSSFVLRD-IAGOWNOFSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.93
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,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one?
The IUPAC name of (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one (CID 52943062) is (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one.
What is the SMILES notation for (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one?
The canonical SMILES for (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one is C=C1C(=O)O[C@H](c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one?
The InChIKey is MOVUBWSSSFVLRD-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H16O2/c1-12-8-10-15(11-9-12)17-16(13(2)18(19)20-17)14-6-4-3-5-7-14/h3-11,16-17H,2H2,1H3/t16-,17-/m1/s1.
What are the key properties of (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one?
(4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one has a molecular weight of 264.32 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-methylidene-5-(4-methylphenyl)-4-phenyloxolan-2-one is sourced from PubChem (CID 52943062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).