cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione

C6H6O6 — CID 67207406

IUPACcis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione
SMILESO=C1C(=O)[C@@H](O)C(O)[C@@H](O)C1=O
InChIInChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9H/t1?,2-,3+
InChIKeyOCDBCIPWGNDKJQ-MZJVJLTCSA-N
MW174.11 g/mol
LogP-3.21
Rot. Bonds

About cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione

cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione (PubChem CID 67207406) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione.

Molecular Properties

Compound Namecis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione
PubChem CID67207406
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Namecis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione
SMILESO=C1C(=O)[C@@H](O)C(O)[C@@H](O)C1=O
InChIInChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9H/t1?,2-,3+
InChIKeyOCDBCIPWGNDKJQ-MZJVJLTCSA-N
XLogP-3.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-3.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione?
The IUPAC name of cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione (CID 67207406) is cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione.
What is the SMILES notation for cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione?
The canonical SMILES for cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione is O=C1C(=O)[C@@H](O)C(O)[C@@H](O)C1=O.
What is the InChIKey of cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione?
The InChIKey is OCDBCIPWGNDKJQ-MZJVJLTCSA-N. The full InChI is InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9H/t1?,2-,3+.
What are the key properties of cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione?
cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione has a molecular weight of 174.11 g/mol, XLogP of -3.21, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione is sourced from PubChem (CID 67207406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).