(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one

C10H14O — CID 22216641

IUPAC(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
SMILESC[C@@]12CCCCC1=CC(=O)C2
InChIInChI=1S/C10H14O/c1-10-5-3-2-4-8(10)6-9(11)7-10/h6H,2-5,7H2,1H3/t10-/m0/s1
InChIKeyHJDKCIOQDUHLEF-JTQLQIEISA-N
MW150.22 g/mol
LogP2.47
Rot. Bonds

About (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one

(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one (PubChem CID 22216641) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one.

Molecular Properties

Compound Name(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
PubChem CID22216641
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
SMILESC[C@@]12CCCCC1=CC(=O)C2
InChIInChI=1S/C10H14O/c1-10-5-3-2-4-8(10)6-9(11)7-10/h6H,2-5,7H2,1H3/t10-/m0/s1
InChIKeyHJDKCIOQDUHLEF-JTQLQIEISA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The IUPAC name of (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one (CID 22216641) is (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one.
What is the SMILES notation for (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The canonical SMILES for (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one is C[C@@]12CCCCC1=CC(=O)C2.
What is the InChIKey of (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The InChIKey is HJDKCIOQDUHLEF-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O/c1-10-5-3-2-4-8(10)6-9(11)7-10/h6H,2-5,7H2,1H3/t10-/m0/s1.
What are the key properties of (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one is sourced from PubChem (CID 22216641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).