2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol

C27H32O17 — CID 163172590

About 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol (PubChem CID 163172590) has the molecular formula C27H32O17 and a molecular weight of 628.54 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 163172590
• Molecular Formula: C27H32O17
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.16
• IUPAC Name: 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
• SMILES: OCC1OC(OC2=Cc3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3OC2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C27H32O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-39H,6-7H2
• InChIKey: VYZNNIPFPZBFRB-UHFFFAOYSA-N
• XLogP: -3.02
• TPSA: 288.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol (CID 163172590) is 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol is OCC1OC(OC2=Cc3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3OC2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

The InChIKey is VYZNNIPFPZBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-39H,6-7H2.

What are the key properties of 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol has a molecular weight of 628.54 g/mol, XLogP of -3.02, 7 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163172590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).