(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one

C21H16O2 — CID 162213218

IUPAC(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccccc2)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C21H16O2/c1-14-19(18-13-7-11-15-8-5-6-12-17(15)18)20(23-21(14)22)16-9-3-2-4-10-16/h2-13,19-20H,1H2/t19-,20+/m0/s1
InChIKeyZTDBLURBTKTRGB-VQTJNVASSA-N
MW300.36 g/mol
LogP4.78
Rot. Bonds2

About (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one

(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one (PubChem CID 162213218) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one
PubChem CID162213218
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccccc2)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C21H16O2/c1-14-19(18-13-7-11-15-8-5-6-12-17(15)18)20(23-21(14)22)16-9-3-2-4-10-16/h2-13,19-20H,1H2/t19-,20+/m0/s1
InChIKeyZTDBLURBTKTRGB-VQTJNVASSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one?
The IUPAC name of (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one (CID 162213218) is (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one.
What is the SMILES notation for (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one?
The canonical SMILES for (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one is C=C1C(=O)O[C@H](c2ccccc2)[C@@H]1c1cccc2ccccc12.
What is the InChIKey of (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one?
The InChIKey is ZTDBLURBTKTRGB-VQTJNVASSA-N. The full InChI is InChI=1S/C21H16O2/c1-14-19(18-13-7-11-15-8-5-6-12-17(15)18)20(23-21(14)22)16-9-3-2-4-10-16/h2-13,19-20H,1H2/t19-,20+/m0/s1.
What are the key properties of (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one?
(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one has a molecular weight of 300.36 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one is sourced from PubChem (CID 162213218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).