(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one

C8H11BrO2 — CID 23250591

IUPAC(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one
SMILESO=C1C[C@]2(CCCC[C@H]2Br)O1
InChIInChI=1S/C8H11BrO2/c9-6-3-1-2-4-8(6)5-7(10)11-8/h6H,1-5H2/t6-,8+/m1/s1
InChIKeyFKGASWWUBGIHFA-SVRRBLITSA-N
MW219.08 g/mol
LogP2.01
Rot. Bonds

About (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one

(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one (PubChem CID 23250591) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one
PubChem CID23250591
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one
SMILESO=C1C[C@]2(CCCC[C@H]2Br)O1
InChIInChI=1S/C8H11BrO2/c9-6-3-1-2-4-8(6)5-7(10)11-8/h6H,1-5H2/t6-,8+/m1/s1
InChIKeyFKGASWWUBGIHFA-SVRRBLITSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 45092429
(6R)-6-bromo-1,4-dioxaspiro[4.7]dodecane
CID 98041196
13-oxadispiro[4.0.66.25]tetradecan-14-one
CID 10465651
2,2,16-tribromocyclohexadecan-1-one
CID 12561271
2-oxaspiro[4.4]nonane-1,3-dione
CID 2737102
cis-(1R,2R)-2-bromo-1-fluoro-1-methylcyclohexane
CID 14433718
cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
CID 129404972
1,2-dibromo-1-methylcyclooctane
CID 18443823
7,7a-dibromo-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 101317598
(4R)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 7367649
7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 175484768

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one?
The IUPAC name of (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one (CID 23250591) is (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one is O=C1C[C@]2(CCCC[C@H]2Br)O1.
What is the InChIKey of (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one?
The InChIKey is FKGASWWUBGIHFA-SVRRBLITSA-N. The full InChI is InChI=1S/C8H11BrO2/c9-6-3-1-2-4-8(6)5-7(10)11-8/h6H,1-5H2/t6-,8+/m1/s1.
What are the key properties of (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one?
(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one has a molecular weight of 219.08 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 23250591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).