2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C27H33O15+ — CID 163150747

About 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 163150747) has the molecular formula C27H33O15+ and a molecular weight of 597.55 g/mol. Its IUPAC name is 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 163150747
• Molecular Formula: C27H33O15+
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: COc1ccc(C2=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C=C3C(O)=CC(O)=CC3[OH+]2)cc1O
• InChI: InChI=1S/C27H32O15/c1-37-16-3-2-10(4-14(16)31)24-18(7-12-13(30)5-11(29)6-17(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,17,19-23,25-36H,8-9H2,1H3/p+1
• InChIKey: NFWIVFWJWKTDST-UHFFFAOYSA-O
• XLogP: -1.92
• TPSA: 241.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 163150747) is 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-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 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is COc1ccc(C2=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C=C3C(O)=CC(O)=CC3[OH+]2)cc1O.

What is the InChIKey of 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

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

What are the key properties of 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 597.55 g/mol, XLogP of -1.92, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163150747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).