(1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one

C9H12O3 — CID 14566545

IUPAC(1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC(C)OC[C@@]12O[C@@H]1C=CC2=O
InChIInChI=1S/C9H12O3/c1-6(2)11-5-9-7(10)3-4-8(9)12-9/h3-4,6,8H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyWZOWBXPTOWUFFX-BDAKNGLRSA-N
MW168.19 g/mol
LogP0.69
Rot. Bonds3

About (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one

(1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one (PubChem CID 14566545) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one
PubChem CID14566545
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC(C)OC[C@@]12O[C@@H]1C=CC2=O
InChIInChI=1S/C9H12O3/c1-6(2)11-5-9-7(10)3-4-8(9)12-9/h3-4,6,8H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyWZOWBXPTOWUFFX-BDAKNGLRSA-N
XLogP0.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-2,3-epoxY-4-keto-hepten-5
CID 14493050
[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 23255408
1,3-Dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 71370339
4,5-Bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 10176914
4,5-Di(propan-2-yloxy)cyclopent-2-en-1-one
CID 17924339
Methyl 2-ethyl-3-pent-1-enyloxirane-2-carboxylate
CID 139683068
Ethyl 2-ethyl-3-pent-1-enyloxirane-2-carboxylate
CID 139683070
(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 10374460
[(3S,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate
CID 11240706
[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate
CID 11423805
(4R,5S)-5-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 11469478
1-(Methoxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 14566492

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The IUPAC name of (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one (CID 14566545) is (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one.
What is the SMILES notation for (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The canonical SMILES for (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one is CC(C)OC[C@@]12O[C@@H]1C=CC2=O.
What is the InChIKey of (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The InChIKey is WZOWBXPTOWUFFX-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)11-5-9-7(10)3-4-8(9)12-9/h3-4,6,8H,5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one?
(1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hex-3-en-2-one is sourced from PubChem (CID 14566545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).