(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid

C16H20O9 — CID 154699659

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid
SMILESCCCOC(=O)c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16?/m0/s1
InChIKeyHVFINIMQRFKIPD-PACLMXLRSA-N
MW356.33 g/mol
LogP-0.48
Rot. Bonds6

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid (PubChem CID 154699659) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid
PubChem CID154699659
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid
SMILESCCCOC(=O)c1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16?/m0/s1
InChIKeyHVFINIMQRFKIPD-PACLMXLRSA-N
XLogP-0.48
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid (CID 154699659) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid is CCCOC(=O)c1ccc(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)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid?
The InChIKey is HVFINIMQRFKIPD-PACLMXLRSA-N. The full InChI is InChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid has a molecular weight of 356.33 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 154699659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).