(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

C29H37O17+ — CID 163130033

About (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

(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 (PubChem CID 163130033) has the molecular formula C29H37O17+ and a molecular weight of 657.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163130033
• Molecular Formula: C29H37O17+
• Molecular Weight: 657.60 g/mol
• Exact Mass: 657.20
• IUPAC Name: (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
• SMILES: COc1cc(C2[OH+]c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C=C2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C29H36O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-39H,8-9H2,1-2H3/p+1/t18-,19+,21-,22-,23+,24-,25-,26+,27?,28-,29-/m1/s1
• InChIKey: FUCDFRUAKNOPHQ-PIDNRVSRSA-O
• XLogP: -2.55
• TPSA: 270.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.60
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(C2[OH+]c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C=C2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of (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?

The InChIKey is FUCDFRUAKNOPHQ-PIDNRVSRSA-O. The full InChI is InChI=1S/C29H36O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-39H,8-9H2,1-2H3/p+1/t18-,19+,21-,22-,23+,24-,25-,26+,27?,28-,29-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 657.60 g/mol, XLogP of -2.55, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163130033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).