(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one

C7H12O5 — CID 13303810

IUPAC(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1C[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7-/m1/s1
InChIKeyACVTTWBZLGNMCH-XYXSHXKPSA-N
MW176.17 g/mol
LogP-2.35
Rot. Bonds1

About (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one

(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one (PubChem CID 13303810) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
PubChem CID13303810
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1C[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7-/m1/s1
InChIKeyACVTTWBZLGNMCH-XYXSHXKPSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one (CID 13303810) is (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one is O=C1C[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is ACVTTWBZLGNMCH-XYXSHXKPSA-N. The full InChI is InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one?
(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 176.17 g/mol, XLogP of -2.35, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 13303810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).