4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid

C15H24O17S — CID 171399970

IUPAC4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
SMILESCOC(=O)COS(=O)(=O)OC1C(C(=O)O)OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1O
InChIInChI=1S/C15H24O17S/c1-27-5(17)3-28-33(25,26)32-11-7(19)8(20)15(31-12(11)13(22)23)30-10-6(18)4(2-16)29-14(24)9(10)21/h4,6-12,14-16,18-21,24H,2-3H2,1H3,(H,22,23)
InChIKeyQCDKDEKBPLAKCB-UHFFFAOYSA-N
MW508.41 g/mol
LogP-5.85
Rot. Bonds9

About 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid

4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid (PubChem CID 171399970) has the molecular formula C15H24O17S and a molecular weight of 508.41 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
PubChem CID171399970
Molecular FormulaC15H24O17S
Molecular Weight508.41 g/mol
Exact Mass508.07
IUPAC Name4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
SMILESCOC(=O)COS(=O)(=O)OC1C(C(=O)O)OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1O
InChIInChI=1S/C15H24O17S/c1-27-5(17)3-28-33(25,26)32-11-7(19)8(20)15(31-12(11)13(22)23)30-10-6(18)4(2-16)29-14(24)9(10)21/h4,6-12,14-16,18-21,24H,2-3H2,1H3,(H,22,23)
InChIKeyQCDKDEKBPLAKCB-UHFFFAOYSA-N
XLogP-5.85
TPSA265.27 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 5-5.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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Related Compounds

(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,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163021419
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91855230
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
(2R,4R,5S,6S)-4,5-dihydroxy-6-[(2S,4S)-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-3-methoxyoxane-2-carboxylic acid
CID 121386516
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 91854428
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70678556
6-[[4-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163015291
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156616039
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71298078
(2S,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155486803
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91845718

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid (CID 171399970) is 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid is COC(=O)COS(=O)(=O)OC1C(C(=O)O)OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid?
The InChIKey is QCDKDEKBPLAKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O17S/c1-27-5(17)3-28-33(25,26)32-11-7(19)8(20)15(31-12(11)13(22)23)30-10-6(18)4(2-16)29-14(24)9(10)21/h4,6-12,14-16,18-21,24H,2-3H2,1H3,(H,22,23).
What are the key properties of 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid?
4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid has a molecular weight of 508.41 g/mol, XLogP of -5.85, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(2-methoxy-2-oxoethoxy)sulfonyloxy-6-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 171399970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).