(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one

C21H22O2 — CID 101412430

IUPAC(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](CCc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C21H22O2/c1-16-19(14-12-17-8-4-2-5-9-17)20(23-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2/t19-,20-/m0/s1
InChIKeyRJPJTORCLPJVCS-PMACEKPBSA-N
MW306.41 g/mol
LogP4.35
Rot. Bonds6

About (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one

(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one (PubChem CID 101412430) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
PubChem CID101412430
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](CCc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C21H22O2/c1-16-19(14-12-17-8-4-2-5-9-17)20(23-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2/t19-,20-/m0/s1
InChIKeyRJPJTORCLPJVCS-PMACEKPBSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.35
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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Related Compounds

(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one
CID 135007210
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
CID 134988727
(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
(4S,5R)-5-hex-5-enyl-3-methylidene-4-non-8-enyloxolan-2-one
CID 101191974
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
4-butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654
(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
CID 101034778
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
CID 23255645
(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 118718519

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one (CID 101412430) is (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one is C=C1C(=O)O[C@@H](CCc2ccccc2)[C@H]1CCc1ccccc1.
What is the InChIKey of (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
The InChIKey is RJPJTORCLPJVCS-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22O2/c1-16-19(14-12-17-8-4-2-5-9-17)20(23-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2/t19-,20-/m0/s1.
What are the key properties of (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one has a molecular weight of 306.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one is sourced from PubChem (CID 101412430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).