(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one

C12H16O — CID 130297517

IUPAC(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
SMILESCC1(C)[C@@H]2CC3=CC(=O)CCC3[C@@H]21
InChIInChI=1S/C12H16O/c1-12(2)10-6-7-5-8(13)3-4-9(7)11(10)12/h5,9-11H,3-4,6H2,1-2H3/t9?,10-,11+/m1/s1
InChIKeyTVIXHOSKCCESOJ-ZOCYIJKUSA-N
MW176.26 g/mol
LogP2.57
Rot. Bonds

About (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one

(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one (PubChem CID 130297517) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one.

Molecular Properties

Compound Name(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
PubChem CID130297517
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
SMILESCC1(C)[C@@H]2CC3=CC(=O)CCC3[C@@H]21
InChIInChI=1S/C12H16O/c1-12(2)10-6-7-5-8(13)3-4-9(7)11(10)12/h5,9-11H,3-4,6H2,1-2H3/t9?,10-,11+/m1/s1
InChIKeyTVIXHOSKCCESOJ-ZOCYIJKUSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,4bS,8aS)-8a-methyl-3,4,4a,4b,5,6,7,8,9,10-decahydrophenanthren-2-one
CID 134905384
5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 130037426
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(1R,7R,10R,11R)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 70147149
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-ethyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25125975
(3aS,9aS,9bS)-3a-ethyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 10443950

Frequently Asked Questions

What is the IUPAC name of (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one?
The IUPAC name of (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one (CID 130297517) is (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one.
What is the SMILES notation for (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one?
The canonical SMILES for (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one is CC1(C)[C@@H]2CC3=CC(=O)CCC3[C@@H]21.
What is the InChIKey of (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one?
The InChIKey is TVIXHOSKCCESOJ-ZOCYIJKUSA-N. The full InChI is InChI=1S/C12H16O/c1-12(2)10-6-7-5-8(13)3-4-9(7)11(10)12/h5,9-11H,3-4,6H2,1-2H3/t9?,10-,11+/m1/s1.
What are the key properties of (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one?
(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one has a molecular weight of 176.26 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one is sourced from PubChem (CID 130297517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).