(5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one

C10H13BrO2 — CID 148985199

IUPAC(5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one
SMILESC=C1C[C@]2(CCCC[C@H]2Br)OC1=O
InChIInChI=1S/C10H13BrO2/c1-7-6-10(13-9(7)12)5-3-2-4-8(10)11/h8H,1-6H2/t8-,10+/m1/s1
InChIKeyPWNLYTJZWHPVKV-SCZZXKLOSA-N
MW245.12 g/mol
LogP2.57
Rot. Bonds

About (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one

(5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one (PubChem CID 148985199) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one
PubChem CID148985199
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one
SMILESC=C1C[C@]2(CCCC[C@H]2Br)OC1=O
InChIInChI=1S/C10H13BrO2/c1-7-6-10(13-9(7)12)5-3-2-4-8(10)11/h8H,1-6H2/t8-,10+/m1/s1
InChIKeyPWNLYTJZWHPVKV-SCZZXKLOSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one (CID 148985199) is (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one is C=C1C[C@]2(CCCC[C@H]2Br)OC1=O.
What is the InChIKey of (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one?
The InChIKey is PWNLYTJZWHPVKV-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-7-6-10(13-9(7)12)5-3-2-4-8(10)11/h8H,1-6H2/t8-,10+/m1/s1.
What are the key properties of (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one?
(5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one has a molecular weight of 245.12 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-bromo-3-methylidene-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 148985199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).