(3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C10H16O2 — CID 130965036

IUPAC(3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC1CC[C@@]2(O)CCCC(=O)[C@@H]12
InChIInChI=1S/C10H16O2/c1-7-4-6-10(12)5-2-3-8(11)9(7)10/h7,9,12H,2-6H2,1H3/t7?,9-,10+/m1/s1
InChIKeyKDKJRIRUXDLJAQ-MKSVKPQVSA-N
MW168.24 g/mol
LogP1.52
Rot. Bonds

About (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 130965036) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID130965036
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC1CC[C@@]2(O)CCCC(=O)[C@@H]12
InChIInChI=1S/C10H16O2/c1-7-4-6-10(12)5-2-3-8(11)9(7)10/h7,9,12H,2-6H2,1H3/t7?,9-,10+/m1/s1
InChIKeyKDKJRIRUXDLJAQ-MKSVKPQVSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 130965036) is (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC1CC[C@@]2(O)CCCC(=O)[C@@H]12.
What is the InChIKey of (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is KDKJRIRUXDLJAQ-MKSVKPQVSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-6-10(12)5-2-3-8(11)9(7)10/h7,9,12H,2-6H2,1H3/t7?,9-,10+/m1/s1.
What are the key properties of (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 168.24 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 130965036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).