(5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one

C8H12O3 — CID 139583732

IUPAC(5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C8H12O3/c1-5-3-6(9)8(2,11)7(10)4-5/h3,7,10-11H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyJPANATRWCFTRDD-JGVFFNPUSA-N
MW156.18 g/mol
LogP0.02
Rot. Bonds

About (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one

(5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one (PubChem CID 139583732) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
PubChem CID139583732
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C8H12O3/c1-5-3-6(9)8(2,11)7(10)4-5/h3,7,10-11H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyJPANATRWCFTRDD-JGVFFNPUSA-N
XLogP0.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one (CID 139583732) is (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one is CC1=CC(=O)[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one?
The InChIKey is JPANATRWCFTRDD-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-6(9)8(2,11)7(10)4-5/h3,7,10-11H,4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one?
(5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139583732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).