1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone

C26H34O14 — CID 162930933

About 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone

1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone (PubChem CID 162930933) has the molecular formula C26H34O14 and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
• PubChem CID: 162930933
• Molecular Formula: C26H34O14
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.19
• IUPAC Name: 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
• SMILES: COc1cccc2c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(C)c(C(C)=O)c(O)c12
• InChI: InChI=1S/C26H34O14/c1-9-15(10(2)28)19(31)16-11(5-4-6-12(16)36-3)24(9)40-26-23(35)21(33)18(30)14(39-26)8-37-25-22(34)20(32)17(29)13(7-27)38-25/h4-6,13-14,17-18,20-23,25-27,29-35H,7-8H2,1-3H3
• InChIKey: DUNGEVXHNYTXQH-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The IUPAC name of 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone (CID 162930933) is 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone.

What is the SMILES notation for 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The canonical SMILES for 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone is COc1cccc2c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(C)c(C(C)=O)c(O)c12.

What is the InChIKey of 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The InChIKey is DUNGEVXHNYTXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O14/c1-9-15(10(2)28)19(31)16-11(5-4-6-12(16)36-3)24(9)40-26-23(35)21(33)18(30)14(39-26)8-37-25-22(34)20(32)17(29)13(7-27)38-25/h4-6,13-14,17-18,20-23,25-27,29-35H,7-8H2,1-3H3.

What are the key properties of 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone has a molecular weight of 570.54 g/mol, XLogP of -1.93, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone is sourced from PubChem (CID 162930933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).