(1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one

C13H20O — CID 135020031

IUPAC(1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one
SMILESCC1(C)CCC[C@@]23C[C@@H]2CC(=O)[C@@]13C
InChIInChI=1S/C13H20O/c1-11(2)5-4-6-13-8-9(13)7-10(14)12(11,13)3/h9H,4-8H2,1-3H3/t9-,12-,13+/m0/s1
InChIKeyLYTLPJDCGQZIQF-TVYUQYBPSA-N
MW192.30 g/mol
LogP3.18
Rot. Bonds

About (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one

(1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one (PubChem CID 135020031) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one.

Molecular Properties

Compound Name(1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one
PubChem CID135020031
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one
SMILESCC1(C)CCC[C@@]23C[C@@H]2CC(=O)[C@@]13C
InChIInChI=1S/C13H20O/c1-11(2)5-4-6-13-8-9(13)7-10(14)12(11,13)3/h9H,4-8H2,1-3H3/t9-,12-,13+/m0/s1
InChIKeyLYTLPJDCGQZIQF-TVYUQYBPSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-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

1,2,7-trimethyltricyclo[3.2.0.02,7]heptan-3-one
CID 144805594
(1R,6R,7S,11S)-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 15546633
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
CID 130739065
8,8-dimethylspiro[2.5]octane-2-carboxylic acid
CID 79852250
(1S,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468510
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
(1R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468509
(1S,2R,6R,7S)-2-(hydroxymethyl)-2,6-dimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 10933063
(1aS,4aR,8aR)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one
CID 11481130
(1S,7R,8R)-5,5,8-trimethyltricyclo[5.4.0.01,8]undecan-10-one
CID 11469821

Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one?
The IUPAC name of (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one (CID 135020031) is (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one.
What is the SMILES notation for (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one?
The canonical SMILES for (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one is CC1(C)CCC[C@@]23C[C@@H]2CC(=O)[C@@]13C.
What is the InChIKey of (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one?
The InChIKey is LYTLPJDCGQZIQF-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H20O/c1-11(2)5-4-6-13-8-9(13)7-10(14)12(11,13)3/h9H,4-8H2,1-3H3/t9-,12-,13+/m0/s1.
What are the key properties of (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one?
(1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one has a molecular weight of 192.30 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one is sourced from PubChem (CID 135020031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).