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

C6H9O7- — CID 46173511

IUPAC(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1
InChIKeyAEMOLEFTQBMNLQ-YMDCURPLSA-M
MW193.13 g/mol
LogP-4.46
Rot. Bonds1

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

(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 46173511) has the molecular formula C6H9O7- and a molecular weight of 193.13 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID46173511
Molecular FormulaC6H9O7-
Molecular Weight193.13 g/mol
Exact Mass193.04
IUPAC Name(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1
InChIKeyAEMOLEFTQBMNLQ-YMDCURPLSA-M
XLogP-4.46
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 5-4.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 46173511) is (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-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,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is AEMOLEFTQBMNLQ-YMDCURPLSA-M. The full InChI is InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1.
What are the key properties of (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 193.13 g/mol, XLogP of -4.46, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 46173511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).