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

C14H19NO7 — CID 154699495

IUPAC(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1N
InChIInChI=1S/C14H19NO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,15H2,1-2H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1
InChIKeyAWRXPBKJZCAGIZ-ZAOAHOKWSA-N
MW313.31 g/mol
LogP-0.84
Rot. Bonds3

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

(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154699495) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID154699495
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1N
InChIInChI=1S/C14H19NO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,15H2,1-2H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1
InChIKeyAWRXPBKJZCAGIZ-ZAOAHOKWSA-N
XLogP-0.84
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154699495) is (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1N.
What is the InChIKey of (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is AWRXPBKJZCAGIZ-ZAOAHOKWSA-N. The full InChI is InChI=1S/C14H19NO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,15H2,1-2H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of -0.84, 3 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-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).