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

C10H16O2 — CID 70589674

IUPAC(3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one
SMILESC[C@@]12CCC[C@]1(O)CC(=O)CC2
InChIInChI=1S/C10H16O2/c1-9-4-2-5-10(9,12)7-8(11)3-6-9/h12H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyPOTDAYSTPPZOCL-UWVGGRQHSA-N
MW168.24 g/mol
LogP1.66
Rot. Bonds

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

(3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one (PubChem CID 70589674) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one
PubChem CID70589674
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one
SMILESC[C@@]12CCC[C@]1(O)CC(=O)CC2
InChIInChI=1S/C10H16O2/c1-9-4-2-5-10(9,12)7-8(11)3-6-9/h12H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyPOTDAYSTPPZOCL-UWVGGRQHSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one?
The IUPAC name of (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one (CID 70589674) is (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one.
What is the SMILES notation for (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one?
The canonical SMILES for (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one is C[C@@]12CCC[C@]1(O)CC(=O)CC2.
What is the InChIKey of (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one?
The InChIKey is POTDAYSTPPZOCL-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-4-2-5-10(9,12)7-8(11)3-6-9/h12H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one?
(3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one is sourced from PubChem (CID 70589674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).