(3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one

C16H21BrO2 — CID 57301061

IUPAC(3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one
SMILESCc1ccc(C[C@H]2C(=O)OC[C@H]2[C@H](Br)C(C)C)cc1
InChIInChI=1S/C16H21BrO2/c1-10(2)15(17)14-9-19-16(18)13(14)8-12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyKAIOYCMEMAEQIZ-RBSFLKMASA-N
MW325.25 g/mol
LogP3.75
Rot. Bonds4

About (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one

(3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one (PubChem CID 57301061) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one
PubChem CID57301061
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name(3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one
SMILESCc1ccc(C[C@H]2C(=O)OC[C@H]2[C@H](Br)C(C)C)cc1
InChIInChI=1S/C16H21BrO2/c1-10(2)15(17)14-9-19-16(18)13(14)8-12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyKAIOYCMEMAEQIZ-RBSFLKMASA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-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 (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one (CID 57301061) is (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one is Cc1ccc(C[C@H]2C(=O)OC[C@H]2[C@H](Br)C(C)C)cc1.
What is the InChIKey of (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one?
The InChIKey is KAIOYCMEMAEQIZ-RBSFLKMASA-N. The full InChI is InChI=1S/C16H21BrO2/c1-10(2)15(17)14-9-19-16(18)13(14)8-12-6-4-11(3)5-7-12/h4-7,10,13-15H,8-9H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one?
(3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one has a molecular weight of 325.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1R)-1-bromo-2-methylpropyl]-3-[(4-methylphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 57301061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).