3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid

C19H32O16 — CID 15612961

IUPAC3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid
SMILESCOC1OC(C)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O
InChIInChI=1S/C19H32O16/c1-4-13(33-18-10(25)7(22)6(21)5(3-20)32-18)14(12(27)17(30-2)31-4)34-19-11(26)8(23)9(24)15(35-19)16(28)29/h4-15,17-27H,3H2,1-2H3,(H,28,29)
InChIKeyDTIVSXRXJVTLTB-UHFFFAOYSA-N
MW516.45 g/mol
LogP-5.80
Rot. Bonds7

About 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid (PubChem CID 15612961) has the molecular formula C19H32O16 and a molecular weight of 516.45 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid
PubChem CID15612961
Molecular FormulaC19H32O16
Molecular Weight516.45 g/mol
Exact Mass516.17
IUPAC Name3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid
SMILESCOC1OC(C)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O
InChIInChI=1S/C19H32O16/c1-4-13(33-18-10(25)7(22)6(21)5(3-20)32-18)14(12(27)17(30-2)31-4)34-19-11(26)8(23)9(24)15(35-19)16(28)29/h4-15,17-27H,3H2,1-2H3,(H,28,29)
InChIKeyDTIVSXRXJVTLTB-UHFFFAOYSA-N
XLogP-5.80
TPSA254.52 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 5-5.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 169040218
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202
(2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91855150
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-methyl-6-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171122424
(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 100925617
(2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 101073919
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-4-[(2R,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91857363
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91855945
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101465090
(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,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848142
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10720702

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid (CID 15612961) is 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid is COC1OC(C)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid?
The InChIKey is DTIVSXRXJVTLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O16/c1-4-13(33-18-10(25)7(22)6(21)5(3-20)32-18)14(12(27)17(30-2)31-4)34-19-11(26)8(23)9(24)15(35-19)16(28)29/h4-15,17-27H,3H2,1-2H3,(H,28,29).
What are the key properties of 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid has a molecular weight of 516.45 g/mol, XLogP of -5.80, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 15612961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).