(3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one

C10H17BrO3 — CID 11777608

IUPAC(3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one
SMILESCCC(Br)(CO)[C@H]1OC(=O)[C@H](C)[C@@H]1C
InChIInChI=1S/C10H17BrO3/c1-4-10(11,5-12)8-6(2)7(3)9(13)14-8/h6-8,12H,4-5H2,1-3H3/t6-,7+,8-,10?/m0/s1
InChIKeyBEHKVAGAGAIUIE-UYVBYVPASA-N
MW265.15 g/mol
LogP1.72
Rot. Bonds3

About (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one

(3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one (PubChem CID 11777608) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one
PubChem CID11777608
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Name(3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one
SMILESCCC(Br)(CO)[C@H]1OC(=O)[C@H](C)[C@@H]1C
InChIInChI=1S/C10H17BrO3/c1-4-10(11,5-12)8-6(2)7(3)9(13)14-8/h6-8,12H,4-5H2,1-3H3/t6-,7+,8-,10?/m0/s1
InChIKeyBEHKVAGAGAIUIE-UYVBYVPASA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one (CID 11777608) is (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one is CCC(Br)(CO)[C@H]1OC(=O)[C@H](C)[C@@H]1C.
What is the InChIKey of (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one?
The InChIKey is BEHKVAGAGAIUIE-UYVBYVPASA-N. The full InChI is InChI=1S/C10H17BrO3/c1-4-10(11,5-12)8-6(2)7(3)9(13)14-8/h6-8,12H,4-5H2,1-3H3/t6-,7+,8-,10?/m0/s1.
What are the key properties of (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one?
(3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one has a molecular weight of 265.15 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-(2-bromo-1-hydroxybutan-2-yl)-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 11777608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).