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

C19H32O17 — CID 169040218

IUPAC(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C19H32O17/c1-31-19-15(36-18-11(27)9(25)7(23)5(3-21)33-18)13(12(28)14(35-19)16(29)30)34-17-10(26)8(24)6(22)4(2-20)32-17/h4-15,17-28H,2-3H2,1H3,(H,29,30)/t4?,5?,6-,7+,8+,9+,10?,11?,12-,13+,14?,15?,17+,18+,19-/m1/s1
InChIKeyFKVPORMTVCUCCQ-UBRKDFNMSA-N
MW532.45 g/mol
LogP-6.83
Rot. Bonds8

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

(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 169040218) has the molecular formula C19H32O17 and a molecular weight of 532.45 g/mol. Its IUPAC name is (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID169040218
Molecular FormulaC19H32O17
Molecular Weight532.45 g/mol
Exact Mass532.16
IUPAC Name(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C19H32O17/c1-31-19-15(36-18-11(27)9(25)7(23)5(3-21)33-18)13(12(28)14(35-19)16(29)30)34-17-10(26)8(24)6(22)4(2-20)32-17/h4-15,17-28H,2-3H2,1H3,(H,29,30)/t4?,5?,6-,7+,8+,9+,10?,11?,12-,13+,14?,15?,17+,18+,19-/m1/s1
InChIKeyFKVPORMTVCUCCQ-UBRKDFNMSA-N
XLogP-6.83
TPSA274.75 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 5-6.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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

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Related Compounds

3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid
CID 15612961
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098104
(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,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
(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid
CID 122222999
(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
(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
(2S,4R,5S)-2-[(2R,3S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89449179
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91862323
(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,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11443448

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 169040218) is (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CO[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is FKVPORMTVCUCCQ-UBRKDFNMSA-N. The full InChI is InChI=1S/C19H32O17/c1-31-19-15(36-18-11(27)9(25)7(23)5(3-21)33-18)13(12(28)14(35-19)16(29)30)34-17-10(26)8(24)6(22)4(2-20)32-17/h4-15,17-28H,2-3H2,1H3,(H,29,30)/t4?,5?,6-,7+,8+,9+,10?,11?,12-,13+,14?,15?,17+,18+,19-/m1/s1.
What are the key properties of (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 532.45 g/mol, XLogP of -6.83, 8 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 169040218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).