(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one

C11H16O — CID 131204388

IUPAC(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one
SMILESCC12C=CCC[C@]1(C)C(=O)CC2
InChIInChI=1S/C11H16O/c1-10-6-3-4-7-11(10,2)9(12)5-8-10/h3,6H,4-5,7-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyGNHAOAYQIVIPGB-RRKGBCIJSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds

About (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one

(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one (PubChem CID 131204388) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one.

Molecular Properties

Compound Name(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one
PubChem CID131204388
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one
SMILESCC12C=CCC[C@]1(C)C(=O)CC2
InChIInChI=1S/C11H16O/c1-10-6-3-4-7-11(10,2)9(12)5-8-10/h3,6H,4-5,7-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyGNHAOAYQIVIPGB-RRKGBCIJSA-N
XLogP2.71
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 ≤ 52.71
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,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one
CID 24827686
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
CID 130831423
6-methyl-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-7-one
CID 73311102
(4aS,8aR)-4a,8a-dimethyl-1,2,3,4,5,6-hexahydronaphthalene
CID 14339064
3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
CID 172588066
(1R,8S)-7,7,8-trimethyltricyclo[6.3.1.01,6]dodec-5-en-9-one
CID 10798879
7,11-dimethylpentacyclo[8.8.0.01,3.03,7.011,16]octadec-14-en-6-one
CID 123724811
(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione
CID 177485233
16,16-dimethyl-1-oxacyclohexadec-12-en-2-one
CID 78023283
15,15,17,17,18,18-hexamethyl-1-oxacyclooctadec-13-en-2-one
CID 123798479
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349

Frequently Asked Questions

What is the IUPAC name of (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one?
The IUPAC name of (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one (CID 131204388) is (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one.
What is the SMILES notation for (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one?
The canonical SMILES for (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one is CC12C=CCC[C@]1(C)C(=O)CC2.
What is the InChIKey of (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one?
The InChIKey is GNHAOAYQIVIPGB-RRKGBCIJSA-N. The full InChI is InChI=1S/C11H16O/c1-10-6-3-4-7-11(10,2)9(12)5-8-10/h3,6H,4-5,7-8H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one?
(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one is sourced from PubChem (CID 131204388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).