(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one

C12H18O2 — CID 101200321

IUPAC(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one
SMILESCC1(C)[C@@H]2CC[C@@]3(CCC(=O)O3)C[C@@H]21
InChIInChI=1S/C12H18O2/c1-11(2)8-3-5-12(7-9(8)11)6-4-10(13)14-12/h8-9H,3-7H2,1-2H3/t8-,9+,12-/m1/s1
InChIKeyFGEFMAXIXFYZGK-VDDIYKPWSA-N
MW194.27 g/mol
LogP2.52
Rot. Bonds

About (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one

(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one (PubChem CID 101200321) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one
PubChem CID101200321
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one
SMILESCC1(C)[C@@H]2CC[C@@]3(CCC(=O)O3)C[C@@H]21
InChIInChI=1S/C12H18O2/c1-11(2)8-3-5-12(7-9(8)11)6-4-10(13)14-12/h8-9H,3-7H2,1-2H3/t8-,9+,12-/m1/s1
InChIKeyFGEFMAXIXFYZGK-VDDIYKPWSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one with MolForge

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Related Compounds

CID 44582606
CID 44582606
8-prop-2-enyl-1-oxaspiro[4.5]decan-2-one
CID 70503057
1-oxaspiro[4.4]nonane-2,8-dione
CID 68731112
(1R,3S,6S)-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 171591004
5-iodo-5-methyloxolan-2-one
CID 129281770
3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 155663554
5-[(E)-3,3-dimethylbut-1-enyl]-5-methyloxolan-2-one
CID 146344730
(1S,4R)-spiro[bicyclo[2.2.1]hept-2-ene-7,5'-oxolane]-2'-one
CID 10773325
(5S,9S)-9-methyl-1-oxaspiro[4.5]decane-2,6-dione
CID 125463637
5-(cyclobutylmethyl)-5-methyloxolan-2-one
CID 103439680
5,6,6-trimethyloxan-2-one
CID 20872380
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4'-oxetane]-2',17-dione
CID 11809684

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one?
The IUPAC name of (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one (CID 101200321) is (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one.
What is the SMILES notation for (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one?
The canonical SMILES for (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one is CC1(C)[C@@H]2CC[C@@]3(CCC(=O)O3)C[C@@H]21.
What is the InChIKey of (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one?
The InChIKey is FGEFMAXIXFYZGK-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)8-3-5-12(7-9(8)11)6-4-10(13)14-12/h8-9H,3-7H2,1-2H3/t8-,9+,12-/m1/s1.
What are the key properties of (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one?
(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one has a molecular weight of 194.27 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one is sourced from PubChem (CID 101200321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).