(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid

C6H10O6 — CID 24798728

IUPAC(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-5,7-9H,1H2,(H,10,11)/t2-,3-,4+,5+/m1/s1
InChIKeyKYIOVQZVBFQNEB-MBMOQRBOSA-N
MW178.14 g/mol
LogP-2.45
Rot. Bonds1

About (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 24798728) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID24798728
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-5,7-9H,1H2,(H,10,11)/t2-,3-,4+,5+/m1/s1
InChIKeyKYIOVQZVBFQNEB-MBMOQRBOSA-N
XLogP-2.45
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 24798728) is (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is KYIOVQZVBFQNEB-MBMOQRBOSA-N. The full InChI is InChI=1S/C6H10O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-5,7-9H,1H2,(H,10,11)/t2-,3-,4+,5+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 178.14 g/mol, XLogP of -2.45, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 24798728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).