(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione

C8H10O3 — CID 68574258

IUPAC(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione
SMILESCC1(C)[C@@H]2C(=O)C(=O)OC[C@@H]21
InChIInChI=1S/C8H10O3/c1-8(2)4-3-11-7(10)6(9)5(4)8/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyIMPSYCWUCHMOKU-WHFBIAKZSA-N
MW154.16 g/mol
LogP0.38
Rot. Bonds

About (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione

(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione (PubChem CID 68574258) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione.

Molecular Properties

Compound Name(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione
PubChem CID68574258
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione
SMILESCC1(C)[C@@H]2C(=O)C(=O)OC[C@@H]21
InChIInChI=1S/C8H10O3/c1-8(2)4-3-11-7(10)6(9)5(4)8/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyIMPSYCWUCHMOKU-WHFBIAKZSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione with MolForge

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Related Compounds

10,10-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 123915338
4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione
CID 155714939
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
4-[(dimethylamino)methyl]oxolane-2,3-dione
CID 2801657
(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 10976087
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 131862528
1,1,2,3,3-pentamethyl-3a,6,7,7a-tetrahydro-2H-indene-4,5-dione
CID 70926475
(5S)-5-methyl-1,4-dioxane-2,3-dione
CID 10329318
(4S)-4-phenyloxolane-2,3-dione
CID 129383036
4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 85303553

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione?
The IUPAC name of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione (CID 68574258) is (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione.
What is the SMILES notation for (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione?
The canonical SMILES for (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione is CC1(C)[C@@H]2C(=O)C(=O)OC[C@@H]21.
What is the InChIKey of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione?
The InChIKey is IMPSYCWUCHMOKU-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H10O3/c1-8(2)4-3-11-7(10)6(9)5(4)8/h4-5H,3H2,1-2H3/t4-,5-/m0/s1.
What are the key properties of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione?
(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione has a molecular weight of 154.16 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-4,5-dione is sourced from PubChem (CID 68574258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).