3,3,4-trihydroxycyclohexane-1,2-dione

C6H8O5 — CID 90014461

IUPAC3,3,4-trihydroxycyclohexane-1,2-dione
SMILESO=C1CCC(O)C(O)(O)C1=O
InChIInChI=1S/C6H8O5/c7-3-1-2-4(8)6(10,11)5(3)9/h4,8,10-11H,1-2H2
InChIKeyDEXLBVIJCKFFHY-UHFFFAOYSA-N
MW160.12 g/mol
LogP-2.04
Rot. Bonds

About 3,3,4-trihydroxycyclohexane-1,2-dione

3,3,4-trihydroxycyclohexane-1,2-dione (PubChem CID 90014461) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 3,3,4-trihydroxycyclohexane-1,2-dione.

Molecular Properties

Compound Name3,3,4-trihydroxycyclohexane-1,2-dione
PubChem CID90014461
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name3,3,4-trihydroxycyclohexane-1,2-dione
SMILESO=C1CCC(O)C(O)(O)C1=O
InChIInChI=1S/C6H8O5/c7-3-1-2-4(8)6(10,11)5(3)9/h4,8,10-11H,1-2H2
InChIKeyDEXLBVIJCKFFHY-UHFFFAOYSA-N
XLogP-2.04
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-2.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R)-3,3,4-trihydroxyoxan-2-one
CID 89299537
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 10104090
3,4-dioxospiro[4.5]decane-8-carboxylic acid
CID 151324700
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422
(4S)-4-hydroxy-2-methylcyclohex-2-en-1-one
CID 131106116
(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione
CID 14201809
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
2,2,3-trimethylcyclopentan-1-ol;2,2,3-trimethylcyclopentan-1-one
CID 157414716
(6S)-11-hydroxyspiro[5.5]undecan-5-one
CID 157212438
3-hydroxy-2,2-dimethylcyclooctan-1-one
CID 86182604
8-hydroxyspiro[4.5]decane-1,4-dione
CID 150683768

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trihydroxycyclohexane-1,2-dione?
The IUPAC name of 3,3,4-trihydroxycyclohexane-1,2-dione (CID 90014461) is 3,3,4-trihydroxycyclohexane-1,2-dione.
What is the SMILES notation for 3,3,4-trihydroxycyclohexane-1,2-dione?
The canonical SMILES for 3,3,4-trihydroxycyclohexane-1,2-dione is O=C1CCC(O)C(O)(O)C1=O.
What is the InChIKey of 3,3,4-trihydroxycyclohexane-1,2-dione?
The InChIKey is DEXLBVIJCKFFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c7-3-1-2-4(8)6(10,11)5(3)9/h4,8,10-11H,1-2H2.
What are the key properties of 3,3,4-trihydroxycyclohexane-1,2-dione?
3,3,4-trihydroxycyclohexane-1,2-dione has a molecular weight of 160.12 g/mol, XLogP of -2.04, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trihydroxycyclohexane-1,2-dione is sourced from PubChem (CID 90014461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).