6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one

C8H12O4 — CID 130037482

IUPAC6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(O)(CO)CC1
InChIInChI=1S/C8H12O4/c1-12-6-2-3-8(11,5-9)7(10)4-6/h4,9,11H,2-3,5H2,1H3
InChIKeyZAXJEWLCMIQXAP-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds2

About 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one

6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one (PubChem CID 130037482) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one
PubChem CID130037482
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(O)(CO)CC1
InChIInChI=1S/C8H12O4/c1-12-6-2-3-8(11,5-9)7(10)4-6/h4,9,11H,2-3,5H2,1H3
InChIKeyZAXJEWLCMIQXAP-UHFFFAOYSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Gadusol
CID 195955
(S)-4-deoxygadusol
CID 122706197
(S)-demethyl-4-deoxygadusol
CID 118987344
(R)-demethyl-4-deoxygadusol
CID 121225551
(4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-5-methyl-cyclohex-2-en-1-one
CID 5275345
Deoxygadusol
CID 85926716
3,4,5,6-Tetrahydroxy-2-methoxy-5-methylcyclohex-2-en-1-one
CID 20245131
(R)-4-deoxygadusol
CID 122706403
(4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
CID 122706204
(R)-demethyl-4-deoxygadusol(1-)
CID 118987343
3,5,6-Trihydroxy-2-methoxy-5-methylcyclohex-2-ene-1,4-dione
CID 101935233
4,5,6-Trihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 78381196

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one (CID 130037482) is 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)C(O)(CO)CC1.
What is the InChIKey of 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
The InChIKey is ZAXJEWLCMIQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-6-2-3-8(11,5-9)7(10)4-6/h4,9,11H,2-3,5H2,1H3.
What are the key properties of 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 130037482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).