(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one

C13H13BrO3 — CID 14262072

IUPAC(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H]2Br
InChIInChI=1S/C13H13BrO3/c14-11-10-6-9(15)12(17-10)13(11)16-7-8-4-2-1-3-5-8/h1-5,10-13H,6-7H2/t10-,11-,12+,13+/m0/s1
InChIKeyVVRNNVUGCJGLNI-WUHRBBMRSA-N
MW297.15 g/mol
LogP2.08
Rot. Bonds3

About (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one

(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 14262072) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID14262072
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H]2Br
InChIInChI=1S/C13H13BrO3/c14-11-10-6-9(15)12(17-10)13(11)16-7-8-4-2-1-3-5-8/h1-5,10-13H,6-7H2/t10-,11-,12+,13+/m0/s1
InChIKeyVVRNNVUGCJGLNI-WUHRBBMRSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

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(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
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(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one (CID 14262072) is (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one is O=C1C[C@@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H]2Br.
What is the InChIKey of (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is VVRNNVUGCJGLNI-WUHRBBMRSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-11-10-6-9(15)12(17-10)13(11)16-7-8-4-2-1-3-5-8/h1-5,10-13H,6-7H2/t10-,11-,12+,13+/m0/s1.
What are the key properties of (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one?
(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 297.15 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 14262072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).