[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate

C13H13BrO3 — CID 10085967

IUPAC[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate
SMILESC=C[C@@H]1OCC[C@@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO3/c1-2-11-12(7-8-16-11)17-13(15)9-3-5-10(14)6-4-9/h2-6,11-12H,1,7-8H2/t11-,12-/m0/s1
InChIKeyMESFZNVRMGXTGA-RYUDHWBXSA-N
MW297.15 g/mol
LogP2.95
Rot. Bonds3

About [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate

[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate (PubChem CID 10085967) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate
PubChem CID10085967
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate
SMILESC=C[C@@H]1OCC[C@@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO3/c1-2-11-12(7-8-16-11)17-13(15)9-3-5-10(14)6-4-9/h2-6,11-12H,1,7-8H2/t11-,12-/m0/s1
InChIKeyMESFZNVRMGXTGA-RYUDHWBXSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate
CID 101134590
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
CID 135283023
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-prop-2-enoxybenzoate
CID 70212002
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
CID 139115330
[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate
CID 10020062
[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate
CID 139057155
but-3-enoyl 4-bromobenzoate
CID 102305115
[(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate
CID 101018264
(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158038

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate?
The IUPAC name of [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate (CID 10085967) is [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate?
The canonical SMILES for [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate is C=C[C@@H]1OCC[C@@H]1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate?
The InChIKey is MESFZNVRMGXTGA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-2-11-12(7-8-16-11)17-13(15)9-3-5-10(14)6-4-9/h2-6,11-12H,1,7-8H2/t11-,12-/m0/s1.
What are the key properties of [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate?
[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate has a molecular weight of 297.15 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate is sourced from PubChem (CID 10085967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).