(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one

C12H18O — CID 11401100

IUPAC(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
SMILESCC1=CC(=O)C[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C12H18O/c1-8-4-10(13)5-9-6-12(2,3)7-11(8)9/h4,9,11H,5-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyGSPGJGPQBIJFJD-ONGXEEELSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds

About (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one

(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one (PubChem CID 11401100) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
PubChem CID11401100
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
SMILESCC1=CC(=O)C[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C12H18O/c1-8-4-10(13)5-9-6-12(2,3)7-11(8)9/h4,9,11H,5-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyGSPGJGPQBIJFJD-ONGXEEELSA-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

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Related Compounds

(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 11137697
2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 20537883
3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
CID 14576584
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
CID 130765269
(1S,3S,6S,8S)-6,10,10-trimethyltricyclo[6.3.0.03,6]undecan-2-one
CID 11344778
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione
CID 16747790
(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 71681913
[(1S)-2-methyl-4-oxocyclopent-2-en-1-yl] formate
CID 130727881
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one?
The IUPAC name of (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one (CID 11401100) is (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one?
The canonical SMILES for (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one is CC1=CC(=O)C[C@H]2CC(C)(C)C[C@@H]12.
What is the InChIKey of (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one?
The InChIKey is GSPGJGPQBIJFJD-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18O/c1-8-4-10(13)5-9-6-12(2,3)7-11(8)9/h4,9,11H,5-7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one?
(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-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 (3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 11401100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).