(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H28O17 — CID 163035029

IUPAC(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc(C=CC(=O)Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c(O)c3c2=O)cc(OC)c1O
InChIInChI=1S/C32H28O17/c1-44-16-9-12(10-17(45-2)21(16)35)3-8-19(34)48-29-24(38)20-15(46-28(29)13-4-6-14(33)7-5-13)11-18(22(36)23(20)37)47-32-27(41)25(39)26(40)30(49-32)31(42)43/h3-11,25-27,30,32-33,35-37,39-41H,1-2H3,(H,42,43)/t25-,26-,27+,30+,32+/m1/s1
InChIKeyGGCMOYFWUQLNES-RNXLWKNGSA-N
MW684.56 g/mol
LogP1.19
Rot. Bonds9

About (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163035029) has the molecular formula C32H28O17 and a molecular weight of 684.56 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163035029
Molecular FormulaC32H28O17
Molecular Weight684.56 g/mol
Exact Mass684.13
IUPAC Name(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc(C=CC(=O)Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c(O)c3c2=O)cc(OC)c1O
InChIInChI=1S/C32H28O17/c1-44-16-9-12(10-17(45-2)21(16)35)3-8-19(34)48-29-24(38)20-15(46-28(29)13-4-6-14(33)7-5-13)11-18(22(36)23(20)37)47-32-27(41)25(39)26(40)30(49-32)31(42)43/h3-11,25-27,30,32-33,35-37,39-41H,1-2H3,(H,42,43)/t25-,26-,27+,30+,32+/m1/s1
InChIKeyGGCMOYFWUQLNES-RNXLWKNGSA-N
XLogP1.19
TPSA272.34 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.56
LogP ≤ 51.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102273825
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035311
7-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5,6-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 24850405
[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]phenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162935395
(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 162850272
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
CID 163004993
(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990661
5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162848548
[6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 74978000
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
CID 154700000
[6-[3-[3-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 163056032

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163035029) is (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(C=CC(=O)Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c(O)c3c2=O)cc(OC)c1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GGCMOYFWUQLNES-RNXLWKNGSA-N. The full InChI is InChI=1S/C32H28O17/c1-44-16-9-12(10-17(45-2)21(16)35)3-8-19(34)48-29-24(38)20-15(46-28(29)13-4-6-14(33)7-5-13)11-18(22(36)23(20)37)47-32-27(41)25(39)26(40)30(49-32)31(42)43/h3-11,25-27,30,32-33,35-37,39-41H,1-2H3,(H,42,43)/t25-,26-,27+,30+,32+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 684.56 g/mol, XLogP of 1.19, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-[5,6-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163035029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).