(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

C17H28O15 — CID 91857861

IUPAC(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(=O)[C@@]1(OC[C@@H](O)[C@H]2O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C17H28O15/c1-29-15(27)17(3-7(20)11(24)12(32-17)8(21)4-18)30-5-9(22)13-10(23)6(19)2-16(28,31-13)14(25)26/h6-13,18-24,28H,2-5H2,1H3,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKeyFFSPYWVFHPXVAT-PZTVSPKNSA-N
MW472.40 g/mol
LogP-5.62
Rot. Bonds8

About (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91857861) has the molecular formula C17H28O15 and a molecular weight of 472.40 g/mol. Its IUPAC name is (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID91857861
Molecular FormulaC17H28O15
Molecular Weight472.40 g/mol
Exact Mass472.14
IUPAC Name(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(=O)[C@@]1(OC[C@@H](O)[C@H]2O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C17H28O15/c1-29-15(27)17(3-7(20)11(24)12(32-17)8(21)4-18)30-5-9(22)13-10(23)6(19)2-16(28,31-13)14(25)26/h6-13,18-24,28H,2-5H2,1H3,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKeyFFSPYWVFHPXVAT-PZTVSPKNSA-N
XLogP-5.62
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.40
LogP ≤ 5-5.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 5288666
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-prop-2-enoxyoxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 5288661
(2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 91855219
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 91847239
(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 91846187
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 91852318
trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 102401788
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxane-2-thiolate;mercury(1+);methane
CID 101197115
methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate
CID 90352911

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid (CID 91857861) is (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid is COC(=O)[C@@]1(OC[C@@H](O)[C@H]2O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1.
What is the InChIKey of (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FFSPYWVFHPXVAT-PZTVSPKNSA-N. The full InChI is InChI=1S/C17H28O15/c1-29-15(27)17(3-7(20)11(24)12(32-17)8(21)4-18)30-5-9(22)13-10(23)6(19)2-16(28,31-13)14(25)26/h6-13,18-24,28H,2-5H2,1H3,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 472.40 g/mol, XLogP of -5.62, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91857861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).