(2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C27H33O16+ — CID 163142676

IUPAC(2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILESCOc1cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(O)c1O
InChIInChI=1S/C27H32O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-37H,7-8H2,1H3/p+1/t14-,18+,20+,21+,22-,23+,24?,25+,26+,27+/m0/s1
InChIKeyKJBZKSXPCBDNDA-YTCJPQLMSA-O
MW613.55 g/mol
LogP-1.87
Rot. Bonds7

About (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 163142676) has the molecular formula C27H33O16+ and a molecular weight of 613.55 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID163142676
Molecular FormulaC27H33O16+
Molecular Weight613.55 g/mol
Exact Mass613.18
IUPAC Name(2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILESCOc1cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(O)c1O
InChIInChI=1S/C27H32O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-37H,7-8H2,1H3/p+1/t14-,18+,20+,21+,22-,23+,24?,25+,26+,27+/m0/s1
InChIKeyKJBZKSXPCBDNDA-YTCJPQLMSA-O
XLogP-1.87
TPSA261.25 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.55
LogP ≤ 5-1.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163135520
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163163542
(3S,4R,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol
CID 163155650
(2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol
CID 163155652
2-[2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163149133
(2S,3R,5S)-2-[(2S,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163149135
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163118302
(2S,3R,4S,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163130033
2-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163136719
2-[2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 163163202
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163152258
(2S,3R,4S,5S,6R)-2-[[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163161077

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 163142676) is (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is COc1cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(O)c1O.
What is the InChIKey of (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is KJBZKSXPCBDNDA-YTCJPQLMSA-O. The full InChI is InChI=1S/C27H32O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-37H,7-8H2,1H3/p+1/t14-,18+,20+,21+,22-,23+,24?,25+,26+,27+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
(2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 613.55 g/mol, XLogP of -1.87, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163142676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).