2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol

C27H33O15+ — CID 163147746

About 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol

2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 163147746) has the molecular formula C27H33O15+ and a molecular weight of 597.55 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163147746
• Molecular Formula: C27H33O15+
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C27H32O15/c1-9-19(32)21(34)23(36)26(38-9)41-17-7-12-15(39-25(17)10-2-3-13(30)14(31)4-10)5-11(29)6-16(12)40-27-24(37)22(35)20(33)18(8-28)42-27/h2-7,9,18-37H,8H2,1H3/p+1
• InChIKey: MFBAQYUPIFALKQ-UHFFFAOYSA-O
• XLogP: -1.84
• TPSA: 252.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 163147746) is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is CC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is MFBAQYUPIFALKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32O15/c1-9-19(32)21(34)23(36)26(38-9)41-17-7-12-15(39-25(17)10-2-3-13(30)14(31)4-10)5-11(29)6-16(12)40-27-24(37)22(35)20(33)18(8-28)42-27/h2-7,9,18-37H,8H2,1H3/p+1.

What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 597.55 g/mol, XLogP of -1.84, 6 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163147746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).