3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one

C7H10O5 — CID 101411204

IUPAC3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C(O)C(O)C(O)C(O)C1=O
InChIInChI=1S/C7H10O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5-8,10-12H,1H3
InChIKeyKUMBPQQUJPNQLZ-UHFFFAOYSA-N
MW174.15 g/mol
LogP-1.52
Rot. Bonds

About 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one

3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one (PubChem CID 101411204) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
PubChem CID101411204
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C(O)C(O)C(O)C(O)C1=O
InChIInChI=1S/C7H10O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5-8,10-12H,1H3
InChIKeyKUMBPQQUJPNQLZ-UHFFFAOYSA-N
XLogP-1.52
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione
CID 67207406
(4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one
CID 102481196
3,4-dihydroxy-6-methoxy-2-methylcyclohex-2-en-1-one
CID 130036863
(3R,4R,5S,6R)-cyclohexene-1,2,3,4,5,6-hexol
CID 123133735
(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 15894675
(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
CID 10678545
4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 22298139
2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one
CID 78200843
4,5-dihydroxy-6-methyloxane-2,3-dione
CID 123619824
(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11019388
5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one
CID 163955755
5-hydroxy-2,3-dimethylcyclopent-2-en-1-one
CID 534047

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one (CID 101411204) is 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one is CC1=C(O)C(O)C(O)C(O)C1=O.
What is the InChIKey of 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one?
The InChIKey is KUMBPQQUJPNQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5-8,10-12H,1H3.
What are the key properties of 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one?
3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one has a molecular weight of 174.15 g/mol, XLogP of -1.52, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 101411204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).