(2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H26O14 — CID 91856825

IUPAC(2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H26O14/c16-2-5(19)8(21)11-7(20)4(18)1-15(28-11,14(25)26)29-12-9(22)6(3-17)27-13(24)10(12)23/h4-13,16-24H,1-3H2,(H,25,26)/t4-,5+,6+,7+,8+,9-,10+,11+,12-,13?,15-/m0/s1
InChIKeyYFQMOUUCVFPVQZ-OVDIROPVSA-N
MW430.36 g/mol
LogP-6.19
Rot. Bonds7

About (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91856825) has the molecular formula C15H26O14 and a molecular weight of 430.36 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID91856825
Molecular FormulaC15H26O14
Molecular Weight430.36 g/mol
Exact Mass430.13
IUPAC Name(2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H26O14/c16-2-5(19)8(21)11-7(20)4(18)1-15(28-11,14(25)26)29-12-9(22)6(3-17)27-13(24)10(12)23/h4-13,16-24H,1-3H2,(H,25,26)/t4-,5+,6+,7+,8+,9-,10+,11+,12-,13?,15-/m0/s1
InChIKeyYFQMOUUCVFPVQZ-OVDIROPVSA-N
XLogP-6.19
TPSA247.06 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.36
LogP ≤ 5-6.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91856825) is (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is O=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is YFQMOUUCVFPVQZ-OVDIROPVSA-N. The full InChI is InChI=1S/C15H26O14/c16-2-5(19)8(21)11-7(20)4(18)1-15(28-11,14(25)26)29-12-9(22)6(3-17)27-13(24)10(12)23/h4-13,16-24H,1-3H2,(H,25,26)/t4-,5+,6+,7+,8+,9-,10+,11+,12-,13?,15-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 430.36 g/mol, XLogP of -6.19, 7 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-4,5-dihydroxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91856825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).