(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione

C6H8O5 — CID 24771766

IUPAC(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione
SMILESO=C1C[C@@H](O)[C@H](O)[C@@H](O)C1=O
InChIInChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1
InChIKeySHFQRUVRUBHHRE-CJPQEGFPSA-N
MW160.12 g/mol
LogP-2.39
Rot. Bonds

About (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione

(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione (PubChem CID 24771766) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione.

Molecular Properties

Compound Name(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione
PubChem CID24771766
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione
SMILESO=C1C[C@@H](O)[C@H](O)[C@@H](O)C1=O
InChIInChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1
InChIKeySHFQRUVRUBHHRE-CJPQEGFPSA-N
XLogP-2.39
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 ≤ 5-2.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione?
The IUPAC name of (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione (CID 24771766) is (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione.
What is the SMILES notation for (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione?
The canonical SMILES for (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione is O=C1C[C@@H](O)[C@H](O)[C@@H](O)C1=O.
What is the InChIKey of (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione?
The InChIKey is SHFQRUVRUBHHRE-CJPQEGFPSA-N. The full InChI is InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1.
What are the key properties of (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione?
(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione has a molecular weight of 160.12 g/mol, XLogP of -2.39, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione is sourced from PubChem (CID 24771766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).