(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one

C8H12O2 — CID 45112997

IUPAC(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one
SMILESCC1(C)[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C8H12O2/c1-8(2)5-3-7(9)10-4-6(5)8/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyGSNQSKKGZHPXNY-RITPCOANSA-N
MW140.18 g/mol
LogP1.21
Rot. Bonds

About (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one

(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one (PubChem CID 45112997) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one.

Molecular Properties

Compound Name(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one
PubChem CID45112997
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one
SMILESCC1(C)[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C8H12O2/c1-8(2)5-3-7(9)10-4-6(5)8/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyGSNQSKKGZHPXNY-RITPCOANSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 6-oxaspiro[2.5]octane-1-carboxylate
CID 57429837
4,6,6-Trimethyloxepan-2-one
CID 102843
3,3,4-Trimethyloxepan-2-one
CID 21584806
4-tert-Butylcaprolactone
CID 575071
Ethyl 2-methyl-2-tert-butyl-cyclopropane-1-carboxylate
CID 558573
6-Oxaspiro[2.6]nonan-7-one
CID 10486935
(1R,5S,6R)-6-propan-2-yl-3-oxabicyclo[3.1.0]hexan-2-one
CID 11815451
4,4,6-Trimethyloxepan-2-one
CID 10909815
3-Propan-2-yloxan-2-one
CID 13010753
3,3,5-Trimethyloxepan-2-one
CID 91796
3,3,4-Trimethyloxepane-2,7-dione
CID 3015445
Trimethyladipic anhydride
CID 98059867

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one?
The IUPAC name of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one (CID 45112997) is (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one.
What is the SMILES notation for (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one?
The canonical SMILES for (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one is CC1(C)[C@@H]2CC(=O)OC[C@@H]21.
What is the InChIKey of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one?
The InChIKey is GSNQSKKGZHPXNY-RITPCOANSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2)5-3-7(9)10-4-6(5)8/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one?
(1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one has a molecular weight of 140.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-one is sourced from PubChem (CID 45112997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).