(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid

C6H8O7 — CID 53321658

IUPAC(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2+,3+,4-/m0/s1
InChIKeyYLKFQNUGXOLRNI-KXMYSMCESA-N
MW192.12 g/mol
LogP-2.92
Rot. Bonds1

About (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid

(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid (PubChem CID 53321658) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid
PubChem CID53321658
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2+,3+,4-/m0/s1
InChIKeyYLKFQNUGXOLRNI-KXMYSMCESA-N
XLogP-2.92
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-2.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid (CID 53321658) is (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid is O=C(O)[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid?
The InChIKey is YLKFQNUGXOLRNI-KXMYSMCESA-N. The full InChI is InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2+,3+,4-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid?
(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid has a molecular weight of 192.12 g/mol, XLogP of -2.92, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid is sourced from PubChem (CID 53321658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).