(3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one

C23H18O2 — CID 122190272

IUPAC(3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)/C1=C\c1ccccc1
InChIInChI=1S/C23H18O2/c24-23-20(16-17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)22(25-23)19-14-8-3-9-15-19/h1-16,21-22H/b20-16+/t21-,22-/m1/s1
InChIKeyWOUVIGYBUKMNJW-QRTWOMCZSA-N
MW326.40 g/mol
LogP5.15
Rot. Bonds3

About (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one

(3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one (PubChem CID 122190272) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one
PubChem CID122190272
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Name(3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)/C1=C\c1ccccc1
InChIInChI=1S/C23H18O2/c24-23-20(16-17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)22(25-23)19-14-8-3-9-15-19/h1-16,21-22H/b20-16+/t21-,22-/m1/s1
InChIKeyWOUVIGYBUKMNJW-QRTWOMCZSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.15
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 (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one (CID 122190272) is (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)/C1=C\c1ccccc1.
What is the InChIKey of (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one?
The InChIKey is WOUVIGYBUKMNJW-QRTWOMCZSA-N. The full InChI is InChI=1S/C23H18O2/c24-23-20(16-17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)22(25-23)19-14-8-3-9-15-19/h1-16,21-22H/b20-16+/t21-,22-/m1/s1.
What are the key properties of (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one?
(3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one has a molecular weight of 326.40 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-benzylidene-4,5-diphenyloxolan-2-one is sourced from PubChem (CID 122190272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).