(2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid

C31H34O21 — CID 163166878

IUPAC(2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid
SMILESO=C(O[C@H]1O[C@](CCO)(C(=O)O)C(O)(O)[C@H](O)[C@H]1O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)c(CCO)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H34O21/c32-3-1-10-5-11(6-15(36)19(10)37)16-9-14(35)18-13(34)7-12(8-17(18)49-16)48-27-22(40)20(38)21(39)24(50-27)26(43)51-28-23(41)25(42)31(46,47)30(52-28,2-4-33)29(44)45/h5-9,20-25,27-28,32-34,36-42,46-47H,1-4H2,(H,44,45)/t20-,21-,22+,23+,24-,25+,27-,28-,30+/m0/s1
InChIKeyTVFJIAPYRAHIMQ-KIGHHAFNSA-N
MW742.59 g/mol
LogP-4.19
Rot. Bonds10

About (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid

(2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid (PubChem CID 163166878) has the molecular formula C31H34O21 and a molecular weight of 742.59 g/mol. Its IUPAC name is (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid
PubChem CID163166878
Molecular FormulaC31H34O21
Molecular Weight742.59 g/mol
Exact Mass742.16
IUPAC Name(2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid
SMILESO=C(O[C@H]1O[C@](CCO)(C(=O)O)C(O)(O)[C@H](O)[C@H]1O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)c(CCO)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H34O21/c32-3-1-10-5-11(6-15(36)19(10)37)16-9-14(35)18-13(34)7-12(8-17(18)49-16)48-27-22(40)20(38)21(39)24(50-27)26(43)51-28-23(41)25(42)31(46,47)30(52-28,2-4-33)29(44)45/h5-9,20-25,27-28,32-34,36-42,46-47H,1-4H2,(H,44,45)/t20-,21-,22+,23+,24-,25+,27-,28-,30+/m0/s1
InChIKeyTVFJIAPYRAHIMQ-KIGHHAFNSA-N
XLogP-4.19
TPSA364.26 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.59
LogP ≤ 5-4.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

(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
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
(1R,3'S,4S,4'S,5'R,6'S,8S,10R,11R)-6'-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',9,9,10,11-hexahydroxy-5'-(3-hydroxypropoxy)-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
CID 163176235
(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,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
methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 162867095
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
5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 122211341
(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)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 21309393
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid (CID 163166878) is (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid is O=C(O[C@H]1O[C@](CCO)(C(=O)O)C(O)(O)[C@H](O)[C@H]1O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)c(CCO)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid?
The InChIKey is TVFJIAPYRAHIMQ-KIGHHAFNSA-N. The full InChI is InChI=1S/C31H34O21/c32-3-1-10-5-11(6-15(36)19(10)37)16-9-14(35)18-13(34)7-12(8-17(18)49-16)48-27-22(40)20(38)21(39)24(50-27)26(43)51-28-23(41)25(42)31(46,47)30(52-28,2-4-33)29(44)45/h5-9,20-25,27-28,32-34,36-42,46-47H,1-4H2,(H,44,45)/t20-,21-,22+,23+,24-,25+,27-,28-,30+/m0/s1.
What are the key properties of (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid?
(2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid has a molecular weight of 742.59 g/mol, XLogP of -4.19, 10 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-6-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxy-2-(2-hydroxyethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163166878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).