6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H22O10 — CID 21018224

IUPAC6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1OC(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C13H22O10/c1-3-5(14)7(16)10(4(2)21-3)22-13-9(18)6(15)8(17)11(23-13)12(19)20/h3-11,13-18H,1-2H3,(H,19,20)
InChIKeyOYTDOKFPFGYMOT-UHFFFAOYSA-N
MW338.31 g/mol
LogP-3.21
Rot. Bonds3

About 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 21018224) has the molecular formula C13H22O10 and a molecular weight of 338.31 g/mol. Its IUPAC name is 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID21018224
Molecular FormulaC13H22O10
Molecular Weight338.31 g/mol
Exact Mass338.12
IUPAC Name6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1OC(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C13H22O10/c1-3-5(14)7(16)10(4(2)21-3)22-13-9(18)6(15)8(17)11(23-13)12(19)20/h3-11,13-18H,1-2H3,(H,19,20)
InChIKeyOYTDOKFPFGYMOT-UHFFFAOYSA-N
XLogP-3.21
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(3S,4S,5S)-3,4,5-trihydroxy-6-[(3S,4R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 163072589
(2S,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-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 91848298
6-[2-[2-carboxy-4,5-dihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990335
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91861422
7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid
CID 162842865
(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
6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831335
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352

Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 21018224) is 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1OC(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OYTDOKFPFGYMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O10/c1-3-5(14)7(16)10(4(2)21-3)22-13-9(18)6(15)8(17)11(23-13)12(19)20/h3-11,13-18H,1-2H3,(H,19,20).
What are the key properties of 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of -3.21, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 21018224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).