(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid

C17H28O15 — CID 101384388

IUPAC(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)O[C@@H]1C(=O)O
InChIInChI=1S/C17H28O15/c1-27-11-10(23)12(15(26)31-13(11)14(24)25)32-17-9(22)7(20)5(3-29-17)30-16-8(21)6(19)4(18)2-28-16/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10+,11+,12-,13+,15+,16+,17+/m1/s1
InChIKeyDIVAVDMGSWWGRQ-XDDFIXMKSA-N
MW472.40 g/mol
LogP-5.55
Rot. Bonds6

About (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 101384388) has the molecular formula C17H28O15 and a molecular weight of 472.40 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID101384388
Molecular FormulaC17H28O15
Molecular Weight472.40 g/mol
Exact Mass472.14
IUPAC Name(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)O[C@@H]1C(=O)O
InChIInChI=1S/C17H28O15/c1-27-11-10(23)12(15(26)31-13(11)14(24)25)32-17-9(22)7(20)5(3-29-17)30-16-8(21)6(19)4(18)2-28-16/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10+,11+,12-,13+,15+,16+,17+/m1/s1
InChIKeyDIVAVDMGSWWGRQ-XDDFIXMKSA-N
XLogP-5.55
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.40
LogP ≤ 5-5.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 91856543
(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 91849562
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 156619104
(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91858744
(2R,3S,4R,5S)-3-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
CID 156616764
methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 91850463
(2S,3S,4S,5R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 91855241
(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 91851326
(2R,3R,4S,5R)-2-[(3R,4S,5S,6R)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 125121442
4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 58899199
(2S,4S,5R)-2-[(3R,4R,6S)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-4,5-dihydroxy-6-[(3R,4R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 177095235
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 5289597

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 101384388) is (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid is CO[C@H]1[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is DIVAVDMGSWWGRQ-XDDFIXMKSA-N. The full InChI is InChI=1S/C17H28O15/c1-27-11-10(23)12(15(26)31-13(11)14(24)25)32-17-9(22)7(20)5(3-29-17)30-16-8(21)6(19)4(18)2-28-16/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10+,11+,12-,13+,15+,16+,17+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 472.40 g/mol, XLogP of -5.55, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 101384388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).