(2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

C18H30O16 — CID 6604523

IUPAC(2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H30O16/c19-1-4-7(21)10(24)12(26)17(31-4)33-6-3-30-15(16(28)29)14(9(6)23)34-18-13(27)11(25)8(22)5(2-20)32-18/h4-15,17-27H,1-3H2,(H,28,29)/t4-,5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,17+,18+/m0/s1
InChIKeyHXRKAKQBMCYRTH-AXGDBCKJSA-N
MW502.42 g/mol
LogP-6.80
Rot. Bonds7

About (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid (PubChem CID 6604523) has the molecular formula C18H30O16 and a molecular weight of 502.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
PubChem CID6604523
Molecular FormulaC18H30O16
Molecular Weight502.42 g/mol
Exact Mass502.15
IUPAC Name(2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H30O16/c19-1-4-7(21)10(24)12(26)17(31-4)33-6-3-30-15(16(28)29)14(9(6)23)34-18-13(27)11(25)8(22)5(2-20)32-18/h4-15,17-27H,1-3H2,(H,28,29)/t4-,5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,17+,18+/m0/s1
InChIKeyHXRKAKQBMCYRTH-AXGDBCKJSA-N
XLogP-6.80
TPSA265.52 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 5-6.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91851077
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 25235749
(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91862328
(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 171122294
(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-6-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14607279
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202
3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 162768130
(2S,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91848628
(2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CID 91845546
(2S,3S,4R,5R)-5,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 91861801
(2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6S)-6-azido-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173488418
(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
CID 102281409

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid (CID 6604523) is (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid is O=C(O)[C@H]1OC[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is HXRKAKQBMCYRTH-AXGDBCKJSA-N. The full InChI is InChI=1S/C18H30O16/c19-1-4-7(21)10(24)12(26)17(31-4)33-6-3-30-15(16(28)29)14(9(6)23)34-18-13(27)11(25)8(22)5(2-20)32-18/h4-15,17-27H,1-3H2,(H,28,29)/t4-,5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,17+,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?
(2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 502.42 g/mol, XLogP of -6.80, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-hydroxy-3,5-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 6604523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).