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

C10H14O2 — CID 11480644

IUPAC(7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
SMILESC[C@@]12CC(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C10H14O2/c1-10-6-8(11)5-7(10)3-2-4-9(10)12/h5,9,12H,2-4,6H2,1H3/t9-,10+/m0/s1
InChIKeyBSLYKXMSISXYHR-VHSXEESVSA-N
MW166.22 g/mol
LogP1.44
Rot. Bonds

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

(7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one (PubChem CID 11480644) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one.

Molecular Properties

Compound Name(7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
PubChem CID11480644
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
SMILESC[C@@]12CC(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C10H14O2/c1-10-6-8(11)5-7(10)3-2-4-9(10)12/h5,9,12H,2-4,6H2,1H3/t9-,10+/m0/s1
InChIKeyBSLYKXMSISXYHR-VHSXEESVSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The IUPAC name of (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one (CID 11480644) is (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one.
What is the SMILES notation for (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The canonical SMILES for (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one is C[C@@]12CC(=O)C=C1CCC[C@@H]2O.
What is the InChIKey of (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
The InChIKey is BSLYKXMSISXYHR-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O2/c1-10-6-8(11)5-7(10)3-2-4-9(10)12/h5,9,12H,2-4,6H2,1H3/t9-,10+/m0/s1.
What are the key properties of (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one?
(7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR)-7-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one is sourced from PubChem (CID 11480644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).