(1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

C10H13BrO2 — CID 11345572

IUPAC(1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@]12O[C@](C)(C=C1CBr)CCC2=O
InChIInChI=1S/C10H13BrO2/c1-9-4-3-8(12)10(2,13-9)7(5-9)6-11/h5H,3-4,6H2,1-2H3/t9-,10-/m0/s1
InChIKeyIHIFKSVUIHFRJH-UWVGGRQHSA-N
MW245.12 g/mol
LogP2.22
Rot. Bonds1

About (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

(1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 11345572) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID11345572
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@]12O[C@](C)(C=C1CBr)CCC2=O
InChIInChI=1S/C10H13BrO2/c1-9-4-3-8(12)10(2,13-9)7(5-9)6-11/h5H,3-4,6H2,1-2H3/t9-,10-/m0/s1
InChIKeyIHIFKSVUIHFRJH-UWVGGRQHSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Oxocyclonerolidol
CID 13919629
(2R,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
CID 163033127
1,5,7-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 86018488
6-Ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
CID 13919628
7-(Bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 21576490

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 11345572) is (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is C[C@]12O[C@](C)(C=C1CBr)CCC2=O.
What is the InChIKey of (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is IHIFKSVUIHFRJH-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-9-4-3-8(12)10(2,13-9)7(5-9)6-11/h5H,3-4,6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
(1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 245.12 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-(bromomethyl)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 11345572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).