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

C6H7O7- — CID 46926210

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate
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)/p-1/t1-,2-,3+,4-/m0/s1
InChIKeyYLKFQNUGXOLRNI-QDQPNEQZSA-M
MW191.11 g/mol
LogP-4.26
Rot. Bonds1

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate (PubChem CID 46926210) has the molecular formula C6H7O7- and a molecular weight of 191.11 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate
PubChem CID46926210
Molecular FormulaC6H7O7-
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate
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)/p-1/t1-,2-,3+,4-/m0/s1
InChIKeyYLKFQNUGXOLRNI-QDQPNEQZSA-M
XLogP-4.26
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 5-4.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate (CID 46926210) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate is O=C([O-])[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate?
The InChIKey is YLKFQNUGXOLRNI-QDQPNEQZSA-M. 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)/p-1/t1-,2-,3+,4-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate has a molecular weight of 191.11 g/mol, XLogP of -4.26, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate is sourced from PubChem (CID 46926210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).