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

C10H16O2 — CID 13396692

IUPAC(3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@@]12CCC[C@]1(O)CCCC2=O
InChIInChI=1S/C10H16O2/c1-9-5-3-7-10(9,12)6-2-4-8(9)11/h12H,2-7H2,1H3/t9-,10+/m0/s1
InChIKeyOXCFUNGMGYHOSX-VHSXEESVSA-N
MW168.24 g/mol
LogP1.66
Rot. Bonds

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

(3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 13396692) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID13396692
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@@]12CCC[C@]1(O)CCCC2=O
InChIInChI=1S/C10H16O2/c1-9-5-3-7-10(9,12)6-2-4-8(9)11/h12H,2-7H2,1H3/t9-,10+/m0/s1
InChIKeyOXCFUNGMGYHOSX-VHSXEESVSA-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 (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one (CID 13396692) is (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is C[C@@]12CCC[C@]1(O)CCCC2=O.
What is the InChIKey of (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is OXCFUNGMGYHOSX-VHSXEESVSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-5-3-7-10(9,12)6-2-4-8(9)11/h12H,2-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
(3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-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 (3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 13396692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).