(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one

C11H16O — CID 11030167

IUPAC(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
SMILESC[C@@H]1C=CC[C@]2(C)CCC(=O)[C@@H]12
InChIInChI=1S/C11H16O/c1-8-4-3-6-11(2)7-5-9(12)10(8)11/h3-4,8,10H,5-7H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyABNYCPYQFKJEEH-FBIMIBRVSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one

(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one (PubChem CID 11030167) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
PubChem CID11030167
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
SMILESC[C@@H]1C=CC[C@]2(C)CCC(=O)[C@@H]12
InChIInChI=1S/C11H16O/c1-8-4-3-6-11(2)7-5-9(12)10(8)11/h3-4,8,10H,5-7H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyABNYCPYQFKJEEH-FBIMIBRVSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 134992312
(3S,3aS,5aS,9R,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 11770399
(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57269266
(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one
CID 93498818
1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
CID 66809990
(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,5S)-5-methylbicyclo[3.2.0]hept-2-ene
CID 141236422
(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
CID 130905831
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
4-methylspiro[4.5]dec-2-en-10-one
CID 12923988
(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,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
The IUPAC name of (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one (CID 11030167) is (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one is C[C@@H]1C=CC[C@]2(C)CCC(=O)[C@@H]12.
What is the InChIKey of (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
The InChIKey is ABNYCPYQFKJEEH-FBIMIBRVSA-N. The full InChI is InChI=1S/C11H16O/c1-8-4-3-6-11(2)7-5-9(12)10(8)11/h3-4,8,10H,5-7H2,1-2H3/t8-,10-,11-/m1/s1.
What are the key properties of (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one?
(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one has a molecular weight of 164.25 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 (3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 11030167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).