(5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one

C12H17BrO2 — CID 11778042

IUPAC(5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one
SMILESC=CC[C@H]1CC[C@@]2(CCCO2)C(=O)[C@H]1Br
InChIInChI=1S/C12H17BrO2/c1-2-4-9-5-7-12(6-3-8-15-12)11(14)10(9)13/h2,9-10H,1,3-8H2/t9-,10-,12-/m0/s1
InChIKeyGRKMLTJAWCYZCM-NHCYSSNCSA-N
MW273.17 g/mol
LogP2.85
Rot. Bonds2

About (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one

(5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one (PubChem CID 11778042) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one
PubChem CID11778042
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one
SMILESC=CC[C@H]1CC[C@@]2(CCCO2)C(=O)[C@H]1Br
InChIInChI=1S/C12H17BrO2/c1-2-4-9-5-7-12(6-3-8-15-12)11(14)10(9)13/h2,9-10H,1,3-8H2/t9-,10-,12-/m0/s1
InChIKeyGRKMLTJAWCYZCM-NHCYSSNCSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one?
The IUPAC name of (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one (CID 11778042) is (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one?
The canonical SMILES for (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one is C=CC[C@H]1CC[C@@]2(CCCO2)C(=O)[C@H]1Br.
What is the InChIKey of (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one?
The InChIKey is GRKMLTJAWCYZCM-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-2-4-9-5-7-12(6-3-8-15-12)11(14)10(9)13/h2,9-10H,1,3-8H2/t9-,10-,12-/m0/s1.
What are the key properties of (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one?
(5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one has a molecular weight of 273.17 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R)-7-bromo-8-prop-2-enyl-1-oxaspiro[4.5]decan-6-one is sourced from PubChem (CID 11778042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).