(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one

C9H14O2 — CID 92859662

IUPAC(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
SMILESCC1(C)C(=O)[C@H]2CCCO[C@@H]21
InChIInChI=1S/C9H14O2/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1
InChIKeyKLTAJTHKXFNMDQ-SVRRBLITSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds

About (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one

(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one (PubChem CID 92859662) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
PubChem CID92859662
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
SMILESCC1(C)C(=O)[C@H]2CCCO[C@@H]21
InChIInChI=1S/C9H14O2/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1
InChIKeyKLTAJTHKXFNMDQ-SVRRBLITSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
CID 95240977
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(1S,5R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-one
CID 97015786
spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-one
CID 71757064
2,3,4,4a,6,8a-hexahydrochromen-5-one
CID 90111544
(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione
CID 130913931
8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
CID 142407562
8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 54595224
5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one
CID 141103619
2-(1-methylcyclopentyl)oxane-3-carboxylic acid
CID 130933915
(5S)-5-methyl-3-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 124881230
(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
CID 7052269

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one (CID 92859662) is (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one is CC1(C)C(=O)[C@H]2CCCO[C@@H]21.
What is the InChIKey of (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
The InChIKey is KLTAJTHKXFNMDQ-SVRRBLITSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 92859662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).