(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one

C12H13BrO2 — CID 102515567

IUPAC(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one
SMILESC[C@H]1C(=O)O[C@@](C)(c2ccccc2)[C@@H]1Br
InChIInChI=1S/C12H13BrO2/c1-8-10(13)12(2,15-11(8)14)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-,12+/m1/s1
InChIKeyFMOJMAVHHMSPEK-UISBYWKRSA-N
MW269.14 g/mol
LogP2.86
Rot. Bonds1

About (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one

(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one (PubChem CID 102515567) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one
PubChem CID102515567
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one
SMILESC[C@H]1C(=O)O[C@@](C)(c2ccccc2)[C@@H]1Br
InChIInChI=1S/C12H13BrO2/c1-8-10(13)12(2,15-11(8)14)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-,12+/m1/s1
InChIKeyFMOJMAVHHMSPEK-UISBYWKRSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one (CID 102515567) is (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one is C[C@H]1C(=O)O[C@@](C)(c2ccccc2)[C@@H]1Br.
What is the InChIKey of (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one?
The InChIKey is FMOJMAVHHMSPEK-UISBYWKRSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-8-10(13)12(2,15-11(8)14)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-,12+/m1/s1.
What are the key properties of (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one?
(3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one has a molecular weight of 269.14 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-bromo-3,5-dimethyl-5-phenyloxolan-2-one is sourced from PubChem (CID 102515567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).