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

C24H31NO9 — CID 162987996

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

1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone (PubChem CID 162987996) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
• PubChem CID: 162987996
• Molecular Formula: C24H31NO9
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
• SMILES: COc1cc(OC2OC(C3(O)CCNCC3)C(O)C(O)C2O)c2c(O)c(C(C)=O)c(C)cc2c1
• InChI: InChI=1S/C24H31NO9/c1-11-8-13-9-14(32-3)10-15(17(13)18(27)16(11)12(2)26)33-23-21(30)19(28)20(29)22(34-23)24(31)4-6-25-7-5-24/h8-10,19-23,25,27-31H,4-7H2,1-3H3
• InChIKey: JDGMBHRUMIWZAI-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 157.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone (CID 162987996) is 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone.

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

The canonical SMILES for 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone is COc1cc(OC2OC(C3(O)CCNCC3)C(O)C(O)C2O)c2c(O)c(C(C)=O)c(C)cc2c1.

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

The InChIKey is JDGMBHRUMIWZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO9/c1-11-8-13-9-14(32-3)10-15(17(13)18(27)16(11)12(2)26)33-23-21(30)19(28)20(29)22(34-23)24(31)4-6-25-7-5-24/h8-10,19-23,25,27-31H,4-7H2,1-3H3.

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

1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone has a molecular weight of 477.51 g/mol, XLogP of 0.37, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone is sourced from PubChem (CID 162987996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).