[5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate

C24H30O13 — CID 163049405

About [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate

[5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate (PubChem CID 163049405) has the molecular formula C24H30O13 and a molecular weight of 526.49 g/mol. Its IUPAC name is [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate
• PubChem CID: 163049405
• Molecular Formula: C24H30O13
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)OCC23OC2C(O)C2C=COC(OC4OC(CO)C(O)C(O)C4O)C23)cc1OC
• InChI: InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)34-9-24-15-11(16(26)20(24)37-24)5-6-33-22(15)36-23-19(29)18(28)17(27)14(8-25)35-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3
• InChIKey: ZSVGHBSAINKGKE-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 186.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate?

The IUPAC name of [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate (CID 163049405) is [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate.

What is the SMILES notation for [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate?

The canonical SMILES for [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC23OC2C(O)C2C=COC(OC4OC(CO)C(O)C(O)C4O)C23)cc1OC.

What is the InChIKey of [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate?

The InChIKey is ZSVGHBSAINKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)34-9-24-15-11(16(26)20(24)37-24)5-6-33-22(15)36-23-19(29)18(28)17(27)14(8-25)35-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3.

What are the key properties of [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate?

[5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate has a molecular weight of 526.49 g/mol, XLogP of -1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 163049405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).