3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid

C29H30O19 — CID 162986364

IUPAC3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)OC5OC(C(=O)O)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc(OC)c1O
InChIInChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-28-22(37)19(34)21(36)25(47-28)27(41)48-29-23(38)18(33)20(35)24(46-29)26(39)40/h3-7,18-25,28-30,32-38H,1-2H3,(H,39,40)
InChIKeyJGYWKTJRVVJXER-UHFFFAOYSA-N
MW682.54 g/mol
LogP-2.49
Rot. Bonds8

About 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid (PubChem CID 162986364) has the molecular formula C29H30O19 and a molecular weight of 682.54 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
PubChem CID162986364
Molecular FormulaC29H30O19
Molecular Weight682.54 g/mol
Exact Mass682.14
IUPAC Name3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)OC5OC(C(=O)O)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc(OC)c1O
InChIInChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-28-22(37)19(34)21(36)25(47-28)27(41)48-29-23(38)18(33)20(35)24(46-29)26(39)40/h3-7,18-25,28-30,32-38H,1-2H3,(H,39,40)
InChIKeyJGYWKTJRVVJXER-UHFFFAOYSA-N
XLogP-2.49
TPSA301.80 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.54
LogP ≤ 5-2.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 66790913
(3S,6S)-6-[2-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70698919
(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162964517
(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102402321
(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 71421460
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
CID 54133201
(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163004123
5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 131752755
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162886031
(2S,3S,4S,5R,6S)-6-[5-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169439103
(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 163073984
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 21309393

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid (CID 162986364) is 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid is COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)OC5OC(C(=O)O)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc(OC)c1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
The InChIKey is JGYWKTJRVVJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-28-22(37)19(34)21(36)25(47-28)27(41)48-29-23(38)18(33)20(35)24(46-29)26(39)40/h3-7,18-25,28-30,32-38H,1-2H3,(H,39,40).
What are the key properties of 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid has a molecular weight of 682.54 g/mol, XLogP of -2.49, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162986364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).