(4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one

C12H11BrO2 — CID 45483947

IUPAC(4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](C)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO2/c1-7-11(8(2)15-12(7)14)9-3-5-10(13)6-4-9/h3-6,8,11H,1H2,2H3/t8-,11+/m0/s1
InChIKeyRTQXINDCVYGLOE-GZMMTYOYSA-N
MW267.12 g/mol
LogP3.03
Rot. Bonds1

About (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one

(4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one (PubChem CID 45483947) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one
PubChem CID45483947
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name(4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](C)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO2/c1-7-11(8(2)15-12(7)14)9-3-5-10(13)6-4-9/h3-6,8,11H,1H2,2H3/t8-,11+/m0/s1
InChIKeyRTQXINDCVYGLOE-GZMMTYOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.03
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

3-(4-Bromophenyl)-5-acetyloxymethyl-2H,5H-furan-2-one
CID 487998
3-(4-Bromophenyl)-5-pivaloyloxymethyl-2H,5H-furan-2-one
CID 487999
Ethyl 2-(4-bromophenyl)acetate
CID 7020609
3-(4-Bromo-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449981
4-(4-bromophenyl)-2-(hydroxymethyl)-2H-furan-5-one
CID 487987
4-(4-bromophenyl)-2-methyl-2H-furan-5-one
CID 506545
6-Bromo-3-ethyl-1,3-dihydro-2-benzofuran-1-one
CID 14365710
4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one
CID 46228630
3-(4-Bromophenyl)-5-methylidenefuran-2-one
CID 46228631
4-(4-bromophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 145986428
4-(4-bromophenyl)-3-(4-ethylphenyl)-2H-furan-5-one
CID 145992595
3-Methylidene-5-(2-phenylethyl)oxolan-2-one
CID 11041821

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one (CID 45483947) is (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@@H](C)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one?
The InChIKey is RTQXINDCVYGLOE-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-7-11(8(2)15-12(7)14)9-3-5-10(13)6-4-9/h3-6,8,11H,1H2,2H3/t8-,11+/m0/s1.
What are the key properties of (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one?
(4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one has a molecular weight of 267.12 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 45483947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).