(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one

C8H12O2 — CID 130832297

IUPAC(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one
SMILESCC1(C)[C@@H]2OCC[C@H]1C2=O
InChIInChI=1S/C8H12O2/c1-8(2)5-3-4-10-7(8)6(5)9/h5,7H,3-4H2,1-2H3/t5-,7+/m0/s1
InChIKeyAFBXCTGZIJYPBL-CAHLUQPWSA-N
MW140.18 g/mol
LogP1.00
Rot. Bonds

About (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one

(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one (PubChem CID 130832297) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one
PubChem CID130832297
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one
SMILESCC1(C)[C@@H]2OCC[C@H]1C2=O
InChIInChI=1S/C8H12O2/c1-8(2)5-3-4-10-7(8)6(5)9/h5,7H,3-4H2,1-2H3/t5-,7+/m0/s1
InChIKeyAFBXCTGZIJYPBL-CAHLUQPWSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one (CID 130832297) is (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one is CC1(C)[C@@H]2OCC[C@H]1C2=O.
What is the InChIKey of (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one?
The InChIKey is AFBXCTGZIJYPBL-CAHLUQPWSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2)5-3-4-10-7(8)6(5)9/h5,7H,3-4H2,1-2H3/t5-,7+/m0/s1.
What are the key properties of (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one?
(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one has a molecular weight of 140.18 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 130832297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).