(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

C9H12O3 — CID 125113861

IUPAC(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(=O)[C@@H]1CC(=O)[C@]2(C)O[C@H]2C1
InChIInChI=1S/C9H12O3/c1-5(10)6-3-7(11)9(2)8(4-6)12-9/h6,8H,3-4H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyOQXUKDNIMLURPE-YEPSODPASA-N
MW168.19 g/mol
LogP0.71
Rot. Bonds1

About (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 125113861) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID125113861
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(=O)[C@@H]1CC(=O)[C@]2(C)O[C@H]2C1
InChIInChI=1S/C9H12O3/c1-5(10)6-3-7(11)9(2)8(4-6)12-9/h6,8H,3-4H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyOQXUKDNIMLURPE-YEPSODPASA-N
XLogP0.71
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.71
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

(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101222982
(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59968762
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(4S)-4-acetyloxolan-2-one
CID 54075374
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one
CID 10878466
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid
CID 567708
(3aR,5R,7aS)-3,7a-dimethyl-5-prop-1-en-2-yl-3-prop-2-enyl-3a,4,5,6-tetrahydro-2H-1-benzofuran-7-one
CID 23659553
4-acetyl-6-methylidenepiperidin-2-one
CID 89357523
5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 125113861) is (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one is CC(=O)[C@@H]1CC(=O)[C@]2(C)O[C@H]2C1.
What is the InChIKey of (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is OQXUKDNIMLURPE-YEPSODPASA-N. The full InChI is InChI=1S/C9H12O3/c1-5(10)6-3-7(11)9(2)8(4-6)12-9/h6,8H,3-4H2,1-2H3/t6-,8+,9+/m1/s1.
What are the key properties of (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 125113861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).