(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one

C8H12O3 — CID 139586018

IUPAC(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
SMILESCC1=C[C@H](O)[C@@](C)(O)CC1=O
InChIInChI=1S/C8H12O3/c1-5-3-7(10)8(2,11)4-6(5)9/h3,7,10-11H,4H2,1-2H3/t7-,8-/m0/s1
InChIKeyXNSWLALPMYBULY-YUMQZZPRSA-N
MW156.18 g/mol
LogP0.02
Rot. Bonds

About (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one

(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one (PubChem CID 139586018) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
PubChem CID139586018
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
SMILESCC1=C[C@H](O)[C@@](C)(O)CC1=O
InChIInChI=1S/C8H12O3/c1-5-3-7(10)8(2,11)4-6(5)9/h3,7,10-11H,4H2,1-2H3/t7-,8-/m0/s1
InChIKeyXNSWLALPMYBULY-YUMQZZPRSA-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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Related Compounds

4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
CID 101412329
3,6,6-trimethyl-8-oxabicyclo[5.1.0]oct-2-en-4-one
CID 557706
(4S)-4-hydroxy-2-methylcyclohex-2-en-1-one
CID 131106116
(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate
CID 22922395
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one
CID 22922331
4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one
CID 139654686
5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
CID 74326237
9-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,8,9-hexahydrobenzo[7]annulen-7-one
CID 85167508

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one (CID 139586018) is (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one is CC1=C[C@H](O)[C@@](C)(O)CC1=O.
What is the InChIKey of (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XNSWLALPMYBULY-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-7(10)8(2,11)4-6(5)9/h3,7,10-11H,4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one?
(4S,5S)-4,5-dihydroxy-2,5-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 (4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139586018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).