(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one

C13H15BrO3 — CID 102342730

IUPAC(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one
SMILESCOc1ccc([C@]2(CBr)CCCC(=O)O2)cc1
InChIInChI=1S/C13H15BrO3/c1-16-11-6-4-10(5-7-11)13(9-14)8-2-3-12(15)17-13/h4-7H,2-3,8-9H2,1H3/t13-/m1/s1
InChIKeyQADDWNILJVEQGH-CYBMUJFWSA-N
MW299.16 g/mol
LogP3.01
Rot. Bonds3

About (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one

(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one (PubChem CID 102342730) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one.

Molecular Properties

Compound Name(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one
PubChem CID102342730
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one
SMILESCOc1ccc([C@]2(CBr)CCCC(=O)O2)cc1
InChIInChI=1S/C13H15BrO3/c1-16-11-6-4-10(5-7-11)13(9-14)8-2-3-12(15)17-13/h4-7H,2-3,8-9H2,1H3/t13-/m1/s1
InChIKeyQADDWNILJVEQGH-CYBMUJFWSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)oxolan-2-one
CID 122380842
(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one
CID 57407556
(5R)-5-(bromomethyl)-5-(4-methoxyphenyl)-2-phenyl-4H-1,3-oxazole
CID 135035333
2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995
3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane
CID 86149517
[2-(4-methoxyphenyl)oxetan-2-yl]methanol
CID 117258820
(3R)-3-hydroxy-3-(4-methoxyphenyl)cyclohexan-1-one
CID 102232708
methyl 2-[(2S)-2-(4-methoxyphenyl)-5-oxooxolan-2-yl]-2-methylpropanoate
CID 7056870
(4S)-5,5-bis(4-methoxyphenyl)-4-methyloxolan-2-one
CID 102142146
5,5-bis(4-methoxyphenyl)-2-propyl-4H-1,3-oxazole
CID 141059352
4-(4-methoxyphenyl)-6,7-dihydro-5H-1-benzofuran-4-ol
CID 115466952
1-methoxy-4-[1-[4-(methoxymethoxy)phenyl]cyclopentyl]benzene
CID 140897916

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one?
The IUPAC name of (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one (CID 102342730) is (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one.
What is the SMILES notation for (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one?
The canonical SMILES for (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one is COc1ccc([C@]2(CBr)CCCC(=O)O2)cc1.
What is the InChIKey of (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one?
The InChIKey is QADDWNILJVEQGH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-11-6-4-10(5-7-11)13(9-14)8-2-3-12(15)17-13/h4-7H,2-3,8-9H2,1H3/t13-/m1/s1.
What are the key properties of (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one?
(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one has a molecular weight of 299.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one is sourced from PubChem (CID 102342730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).