(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid

C13H14O9 — CID 102131542

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C13H14O9/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1
InChIKeyUDDPEWPRKBWBMA-UNLLLRGISA-N
MW314.25 g/mol
LogP-1.56
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid (PubChem CID 102131542) has the molecular formula C13H14O9 and a molecular weight of 314.25 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
PubChem CID102131542
Molecular FormulaC13H14O9
Molecular Weight314.25 g/mol
Exact Mass314.06
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C13H14O9/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1
InChIKeyUDDPEWPRKBWBMA-UNLLLRGISA-N
XLogP-1.56
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163073802
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 90470547
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
CID 131836225
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid (CID 102131542) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid is O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid?
The InChIKey is UDDPEWPRKBWBMA-UNLLLRGISA-N. The full InChI is InChI=1S/C13H14O9/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid has a molecular weight of 314.25 g/mol, XLogP of -1.56, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 102131542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).