6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid

C33H36O22 — CID 162963144

IUPAC6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(C2(Oc3cc(O)c4c(=O)cc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)oc4c3)OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C33H36O22/c34-8-16-18(37)19(38)25(44)32(52-16)50-10-3-1-9(2-4-10)14-7-13(36)17-12(35)5-11(6-15(17)51-14)54-33(28(45)23(42)22(41)27(55-33)31(48)49)29-24(43)20(39)21(40)26(53-29)30(46)47/h1-7,16,18-29,32,34-35,37-45H,8H2,(H,46,47)(H,48,49)
InChIKeyIHDPOLOUMJJHID-UHFFFAOYSA-N
MW784.63 g/mol
LogP-5.08
Rot. Bonds9

About 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid

6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 162963144) has the molecular formula C33H36O22 and a molecular weight of 784.63 g/mol. Its IUPAC name is 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID162963144
Molecular FormulaC33H36O22
Molecular Weight784.63 g/mol
Exact Mass784.17
IUPAC Name6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(C2(Oc3cc(O)c4c(=O)cc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)oc4c3)OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C33H36O22/c34-8-16-18(37)19(38)25(44)32(52-16)50-10-3-1-9(2-4-10)14-7-13(36)17-12(35)5-11(6-15(17)51-14)54-33(28(45)23(42)22(41)27(55-33)31(48)49)29-24(43)20(39)21(40)26(53-29)30(46)47/h1-7,16,18-29,32,34-35,37-45H,8H2,(H,46,47)(H,48,49)
InChIKeyIHDPOLOUMJJHID-UHFFFAOYSA-N
XLogP-5.08
TPSA373.49 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.63
LogP ≤ 5-5.08
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

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

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Related Compounds

(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-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one
CID 162861055
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
7-[(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-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 102316694
2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162914135
(2S,3R,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-2-carboxy-6-[2-[4-[(2S,3S,4R,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163045313
(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21309399
5,7-dihydroxy-6-methoxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163025590
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
5-hydroxy-2-phenyl-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162870196

Frequently Asked Questions

What is the IUPAC name of 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid (CID 162963144) is 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid is O=C(O)C1OC(C2(Oc3cc(O)c4c(=O)cc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)oc4c3)OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid?
The InChIKey is IHDPOLOUMJJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O22/c34-8-16-18(37)19(38)25(44)32(52-16)50-10-3-1-9(2-4-10)14-7-13(36)17-12(35)5-11(6-15(17)51-14)54-33(28(45)23(42)22(41)27(55-33)31(48)49)29-24(43)20(39)21(40)26(53-29)30(46)47/h1-7,16,18-29,32,34-35,37-45H,8H2,(H,46,47)(H,48,49).
What are the key properties of 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid?
6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 784.63 g/mol, XLogP of -5.08, 9 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162963144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).