1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone

C10H14O2 — CID 130891464

IUPAC1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone
SMILESCC(=O)[C@@]12CC(C)(C)[C@@H]1C=CO2
InChIInChI=1S/C10H14O2/c1-7(11)10-6-9(2,3)8(10)4-5-12-10/h4-5,8H,6H2,1-3H3/t8-,10-/m0/s1
InChIKeyBUJAPQJRPWVSBI-WPRPVWTQSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds1

About 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone

1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone (PubChem CID 130891464) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone
PubChem CID130891464
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone
SMILESCC(=O)[C@@]12CC(C)(C)[C@@H]1C=CO2
InChIInChI=1S/C10H14O2/c1-7(11)10-6-9(2,3)8(10)4-5-12-10/h4-5,8H,6H2,1-3H3/t8-,10-/m0/s1
InChIKeyBUJAPQJRPWVSBI-WPRPVWTQSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Tert-butyl-2,3-dihydrofuran-2-yl)ethanone
CID 12501911
(1S,5R,7R)-7-methoxy-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 21638331
7-Methoxy-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 73818566

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone (CID 130891464) is 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone is CC(=O)[C@@]12CC(C)(C)[C@@H]1C=CO2.
What is the InChIKey of 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone?
The InChIKey is BUJAPQJRPWVSBI-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)10-6-9(2,3)8(10)4-5-12-10/h4-5,8H,6H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone?
1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6,6-dimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl]ethanone is sourced from PubChem (CID 130891464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).