3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid

C33H38O21 — CID 131833341

IUPAC3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c3c(=O)cc(-c4cccc(O)c4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C33H38O21/c34-6-12-17(38)20(41)23(44)29(51-12)15-19(40)14-10(37)5-11(8-2-1-3-9(36)4-8)50-27(14)16(30-24(45)21(42)18(39)13(7-35)52-30)28(15)53-33-26(47)22(43)25(46)31(54-33)32(48)49/h1-5,12-13,17-18,20-26,29-31,33-36,38-47H,6-7H2,(H,48,49)
InChIKeyNJXJIGBLAUPGEX-UHFFFAOYSA-N
MW770.65 g/mol
LogP-4.83
Rot. Bonds8

About 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 131833341) has the molecular formula C33H38O21 and a molecular weight of 770.65 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID131833341
Molecular FormulaC33H38O21
Molecular Weight770.65 g/mol
Exact Mass770.19
IUPAC Name3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c3c(=O)cc(-c4cccc(O)c4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C33H38O21/c34-6-12-17(38)20(41)23(44)29(51-12)15-19(40)14-10(37)5-11(8-2-1-3-9(36)4-8)50-27(14)16(30-24(45)21(42)18(39)13(7-35)52-30)28(15)53-33-26(47)22(43)25(46)31(54-33)32(48)49/h1-5,12-13,17-18,20-26,29-31,33-36,38-47H,6-7H2,(H,48,49)
InChIKeyNJXJIGBLAUPGEX-UHFFFAOYSA-N
XLogP-4.83
TPSA367.42 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.65
LogP ≤ 5-4.83
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Analyze 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131833356
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162960539
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162864114
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 46928161
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 46928319
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 124878557
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162839492
(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
5,7-dihydroxy-2-(3-hydroxyphenyl)-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;5,7-dihydroxy-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 159462750
5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5321896
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;dihydrate
CID 71586942
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74977748

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid (CID 131833341) is 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c3c(=O)cc(-c4cccc(O)c4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid?
The InChIKey is NJXJIGBLAUPGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O21/c34-6-12-17(38)20(41)23(44)29(51-12)15-19(40)14-10(37)5-11(8-2-1-3-9(36)4-8)50-27(14)16(30-24(45)21(42)18(39)13(7-35)52-30)28(15)53-33-26(47)22(43)25(46)31(54-33)32(48)49/h1-5,12-13,17-18,20-26,29-31,33-36,38-47H,6-7H2,(H,48,49).
What are the key properties of 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 770.65 g/mol, XLogP of -4.83, 8 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 131833341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).