(6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one

C12H20O2 — CID 125452235

IUPAC(6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one
SMILESC[C@@H]1CC(=O)[C@]2(CCCCO2)[C@H](C)C1
InChIInChI=1S/C12H20O2/c1-9-7-10(2)12(11(13)8-9)5-3-4-6-14-12/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyGDUHCWSKHVWJRH-UMNHJUIQSA-N
MW196.29 g/mol
LogP2.56
Rot. Bonds

About (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one

(6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one (PubChem CID 125452235) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one.

Molecular Properties

Compound Name(6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one
PubChem CID125452235
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one
SMILESC[C@@H]1CC(=O)[C@]2(CCCCO2)[C@H](C)C1
InChIInChI=1S/C12H20O2/c1-9-7-10(2)12(11(13)8-9)5-3-4-6-14-12/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyGDUHCWSKHVWJRH-UMNHJUIQSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,5S)-spiro[bicyclo[3.2.1]octane-2,2'-oxolane]-3-one
CID 10535379
(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one
CID 97184545
2,6-dimethyl-1-oxaspiro[4.5]decan-4-one
CID 24974113
(6S,8S)-8-methyl-1-oxaspiro[5.5]undecan-11-one
CID 125454730
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489
3,5,18-trimethylcyclononadecan-1-one
CID 71369920
11,15,15-trimethyl-1,8-dioxacyclopentadecan-9-one
CID 118515772
(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one
CID 135069914
(6R)-1-oxaspiro[5.5]undecan-11-one
CID 125451232
1,10-dioxaspiro[4.5]decan-4-one
CID 130030580
(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one
CID 102246365
ethane;9-methyl-1-oxaspiro[5.5]undecane
CID 145047739

Frequently Asked Questions

What is the IUPAC name of (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one?
The IUPAC name of (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one (CID 125452235) is (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one.
What is the SMILES notation for (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one?
The canonical SMILES for (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one is C[C@@H]1CC(=O)[C@]2(CCCCO2)[C@H](C)C1.
What is the InChIKey of (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one?
The InChIKey is GDUHCWSKHVWJRH-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-7-10(2)12(11(13)8-9)5-3-4-6-14-12/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1.
What are the key properties of (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one?
(6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one has a molecular weight of 196.29 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one is sourced from PubChem (CID 125452235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).