(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one

C6H7BrO3 — CID 101060813

IUPAC(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1OC[C@@H]2[C@H](O)[C@@H](Br)[C@H]12
InChIInChI=1S/C6H7BrO3/c7-4-3-2(5(4)8)1-10-6(3)9/h2-5,8H,1H2/t2-,3+,4-,5-/m0/s1
InChIKeyBKABFSAMXLGLMU-QTBDOELSSA-N
MW207.02 g/mol
LogP-0.09
Rot. Bonds

About (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one

(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 101060813) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID101060813
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1OC[C@@H]2[C@H](O)[C@@H](Br)[C@H]12
InChIInChI=1S/C6H7BrO3/c7-4-3-2(5(4)8)1-10-6(3)9/h2-5,8H,1H2/t2-,3+,4-,5-/m0/s1
InChIKeyBKABFSAMXLGLMU-QTBDOELSSA-N
XLogP-0.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one with MolForge

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Related Compounds

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CID 124787625
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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one (CID 101060813) is (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one is O=C1OC[C@@H]2[C@H](O)[C@@H](Br)[C@H]12.
What is the InChIKey of (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is BKABFSAMXLGLMU-QTBDOELSSA-N. The full InChI is InChI=1S/C6H7BrO3/c7-4-3-2(5(4)8)1-10-6(3)9/h2-5,8H,1H2/t2-,3+,4-,5-/m0/s1.
What are the key properties of (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 207.02 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 101060813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).