methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate

C22H32O14 — CID 162955593

About methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate

methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate (PubChem CID 162955593) has the molecular formula C22H32O14 and a molecular weight of 520.48 g/mol. Its IUPAC name is methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate.

Molecular Properties

• Compound Name: methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate
• PubChem CID: 162955593
• Molecular Formula: C22H32O14
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.18
• IUPAC Name: methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)OC(=O)C(C)(O)C(C)OC(=O)CC12
• InChI: InChI=1S/C22H32O14/c1-8-14-10(5-13(24)34-9(2)22(3,30)21(29)33-8)11(18(28)31-4)7-32-19(14)36-20-17(27)16(26)15(25)12(6-23)35-20/h7-10,12,14-17,19-20,23,25-27,30H,5-6H2,1-4H3
• InChIKey: DXAZCDQDCNQCTJ-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate?

The IUPAC name of methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate (CID 162955593) is methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate.

What is the SMILES notation for methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate?

The canonical SMILES for methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)OC(=O)C(C)(O)C(C)OC(=O)CC12.

What is the InChIKey of methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate?

The InChIKey is DXAZCDQDCNQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O14/c1-8-14-10(5-13(24)34-9(2)22(3,30)21(29)33-8)11(18(28)31-4)7-32-19(14)36-20-17(27)16(26)15(25)12(6-23)35-20/h7-10,12,14-17,19-20,23,25-27,30H,5-6H2,1-4H3.

What are the key properties of methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate?

methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate has a molecular weight of 520.48 g/mol, XLogP of -2.53, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate is sourced from PubChem (CID 162955593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).