(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one

C12H18O — CID 134992312

IUPAC(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
SMILESCC1=CC[C@]2(C)CCC(=O)[C@@H]2[C@@H]1C
InChIInChI=1S/C12H18O/c1-8-4-6-12(3)7-5-10(13)11(12)9(8)2/h4,9,11H,5-7H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyOBAUNILMZXRUJV-ADEWGFFLSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds

About (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one

(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one (PubChem CID 134992312) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
PubChem CID134992312
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
SMILESCC1=CC[C@]2(C)CCC(=O)[C@@H]2[C@@H]1C
InChIInChI=1S/C12H18O/c1-8-4-6-12(3)7-5-10(13)11(12)9(8)2/h4,9,11H,5-7H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyOBAUNILMZXRUJV-ADEWGFFLSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one with MolForge

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Related Compounds

(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 11030167
(1R,5S,6S)-1,4-dimethylbicyclo[3.2.0]hept-3-en-6-ol
CID 10953589
(1R,6S)-1,4-dimethylbicyclo[3.2.0]hept-3-en-6-ol
CID 130891185
6,8-dimethyltricyclo[4.4.0.02,7]dec-8-en-3-one
CID 130038331
(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
CID 129409996
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057
2,3,3-trimethylcyclopentan-1-one
CID 12842713
(1R,5R)-1,4-dimethylbicyclo[3.2.1]oct-3-en-6-one
CID 130942088
(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162967661
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
The IUPAC name of (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one (CID 134992312) is (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one is CC1=CC[C@]2(C)CCC(=O)[C@@H]2[C@@H]1C.
What is the InChIKey of (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
The InChIKey is OBAUNILMZXRUJV-ADEWGFFLSA-N. The full InChI is InChI=1S/C12H18O/c1-8-4-6-12(3)7-5-10(13)11(12)9(8)2/h4,9,11H,5-7H2,1-3H3/t9-,11+,12-/m1/s1.
What are the key properties of (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one has a molecular weight of 178.28 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 134992312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).