(3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one

C11H16O — CID 169429085

IUPAC(3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one
SMILESC[C@H]1C=CC(=O)C2C1CC[C@@H]2C
InChIInChI=1S/C11H16O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,6-9,11H,3,5H2,1-2H3/t7-,8-,9?,11?/m0/s1
InChIKeyLUEBTKPVFXFXKN-PCWJGIJCSA-N
MW164.25 g/mol
LogP2.42
Rot. Bonds

About (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one

(3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one (PubChem CID 169429085) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one
PubChem CID169429085
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one
SMILESC[C@H]1C=CC(=O)C2C1CC[C@@H]2C
InChIInChI=1S/C11H16O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,6-9,11H,3,5H2,1-2H3/t7-,8-,9?,11?/m0/s1
InChIKeyLUEBTKPVFXFXKN-PCWJGIJCSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one?
The IUPAC name of (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one (CID 169429085) is (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one?
The canonical SMILES for (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one is C[C@H]1C=CC(=O)C2C1CC[C@@H]2C.
What is the InChIKey of (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one?
The InChIKey is LUEBTKPVFXFXKN-PCWJGIJCSA-N. The full InChI is InChI=1S/C11H16O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,6-9,11H,3,5H2,1-2H3/t7-,8-,9?,11?/m0/s1.
What are the key properties of (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one?
(3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one has a molecular weight of 164.25 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 169429085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).