[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate

C22H27NO11 — CID 163155965

About [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate

[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 163155965) has the molecular formula C22H27NO11 and a molecular weight of 481.45 g/mol. Its IUPAC name is [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate
• PubChem CID: 163155965
• Molecular Formula: C22H27NO11
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.16
• IUPAC Name: [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate
• SMILES: CC12CC3(O)OC(O1)C1(COC(=O)c4cccnc4)C3CC21OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C22H27NO11/c1-19-8-21(29)12-5-22(19,32-17-15(27)14(26)13(25)11(7-24)31-17)20(12,18(33-19)34-21)9-30-16(28)10-3-2-4-23-6-10/h2-4,6,11-15,17-18,24-27,29H,5,7-9H2,1H3
• InChIKey: PCOBLLQNCVJXAQ-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 177.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate?

The IUPAC name of [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate (CID 163155965) is [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate.

What is the SMILES notation for [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate?

The canonical SMILES for [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate is CC12CC3(O)OC(O1)C1(COC(=O)c4cccnc4)C3CC21OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate?

The InChIKey is PCOBLLQNCVJXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO11/c1-19-8-21(29)12-5-22(19,32-17-15(27)14(26)13(25)11(7-24)31-17)20(12,18(33-19)34-21)9-30-16(28)10-3-2-4-23-6-10/h2-4,6,11-15,17-18,24-27,29H,5,7-9H2,1H3.

What are the key properties of [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate?

[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 481.45 g/mol, XLogP of -1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 163155965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).