(2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H17NO8 — CID 10404153

IUPAC(2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1
InChIKeyIPROLSVTVHAQLE-ZAOAHOKWSA-N
MW327.29 g/mol
LogP-1.08
Rot. Bonds4

About (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10404153) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID10404153
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name(2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1
InChIKeyIPROLSVTVHAQLE-ZAOAHOKWSA-N
XLogP-1.08
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10404153) is (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)Nc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IPROLSVTVHAQLE-ZAOAHOKWSA-N. The full InChI is InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 327.29 g/mol, XLogP of -1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10404153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).