cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione

C6H8O6 — CID 90657650

IUPACcis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione
SMILESO=C1C(O)C(=O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C6H8O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,6-9,12H/t1?,2-,3+,6?
InChIKeyXQCGHIBXRBNZFL-GCJFSFLGSA-N
MW176.12 g/mol
LogP-3.42
Rot. Bonds

About cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione

cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione (PubChem CID 90657650) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione.

Molecular Properties

Compound Namecis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione
PubChem CID90657650
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Namecis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione
SMILESO=C1C(O)C(=O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C6H8O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,6-9,12H/t1?,2-,3+,6?
InChIKeyXQCGHIBXRBNZFL-GCJFSFLGSA-N
XLogP-3.42
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-3.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione?
The IUPAC name of cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione (CID 90657650) is cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione.
What is the SMILES notation for cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione?
The canonical SMILES for cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione is O=C1C(O)C(=O)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione?
The InChIKey is XQCGHIBXRBNZFL-GCJFSFLGSA-N. The full InChI is InChI=1S/C6H8O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,6-9,12H/t1?,2-,3+,6?.
What are the key properties of cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione?
cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione has a molecular weight of 176.12 g/mol, XLogP of -3.42, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4R,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione is sourced from PubChem (CID 90657650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).