2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C34H44O21 — CID 163143165

About 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163143165) has the molecular formula C34H44O21 and a molecular weight of 788.70 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 163143165
• Molecular Formula: C34H44O21
• Molecular Weight: 788.70 g/mol
• Exact Mass: 788.24
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: COc1cc(C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C3C(OC4OC(CO)C(O)C(O)C4O)=CC(O)=CC3O2)ccc1O
• InChI: InChI=1S/C34H44O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,15,19-30,32-47H,8-10H2,1H3
• InChIKey: KNMZKGKFHORZCE-UHFFFAOYSA-N
• XLogP: -4.81
• TPSA: 336.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.70
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163143165) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is COc1cc(C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C3C(OC4OC(CO)C(O)C(O)C4O)=CC(O)=CC3O2)ccc1O.

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

The InChIKey is KNMZKGKFHORZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,15,19-30,32-47H,8-10H2,1H3.

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

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 788.70 g/mol, XLogP of -4.81, 11 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163143165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).