(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one

C8H12O2 — CID 95240977

IUPAC(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
SMILESCC1(C)C(=O)[C@H]2CCO[C@@H]21
InChIInChI=1S/C8H12O2/c1-8(2)6(9)5-3-4-10-7(5)8/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyIBUYIUUEKIEMMA-VDTYLAMSSA-N
MW140.18 g/mol
LogP1.00
Rot. Bonds

About (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one

(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one (PubChem CID 95240977) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
PubChem CID95240977
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
SMILESCC1(C)C(=O)[C@H]2CCO[C@@H]21
InChIInChI=1S/C8H12O2/c1-8(2)6(9)5-3-4-10-7(5)8/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyIBUYIUUEKIEMMA-VDTYLAMSSA-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

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Related Compounds

(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
CID 92859662
spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-one
CID 71757064
(1S,5R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-one
CID 97015786
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(1R,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-ol
CID 99952296
(1S,5R)-7,7-dimethyl-2-oxabicyclo[3.1.1]heptan-6-one
CID 130832297
4-amino-3,3-dimethyloxan-2-one
CID 59657923
5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one
CID 141103619
[(1R,5S,7S)-7-(4-nitrophenyl)-6-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 4-methoxybenzoate
CID 11567146
methyl 2-oxo-2-[2-(6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl)cyclohexyl]acetate
CID 550586
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594925

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one (CID 95240977) is (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one is CC1(C)C(=O)[C@H]2CCO[C@@H]21.
What is the InChIKey of (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one?
The InChIKey is IBUYIUUEKIEMMA-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2)6(9)5-3-4-10-7(5)8/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of (1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one?
(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]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,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 95240977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).