(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C9H15O9- — CID 23241229

IUPAC(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESO=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKeyCLRLHXKNIYJWAW-YOQZMRDMSA-M
MW267.21 g/mol
LogP-5.35
Rot. Bonds4

About (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 23241229) has the molecular formula C9H15O9- and a molecular weight of 267.21 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID23241229
Molecular FormulaC9H15O9-
Molecular Weight267.21 g/mol
Exact Mass267.07
IUPAC Name(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESO=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKeyCLRLHXKNIYJWAW-YOQZMRDMSA-M
XLogP-5.35
TPSA170.74 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.21
LogP ≤ 5-5.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 23241229) is (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is CLRLHXKNIYJWAW-YOQZMRDMSA-M. The full InChI is InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
(2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 267.21 g/mol, XLogP of -5.35, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 23241229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).