[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C34H42O21 — CID 163050216

About [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 163050216) has the molecular formula C34H42O21 and a molecular weight of 786.69 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 163050216
• Molecular Formula: C34H42O21
• Molecular Weight: 786.69 g/mol
• Exact Mass: 786.22
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: CC(=O)OCC1=CC(O)C2C(C(=O)OC3C(OC4OC=C5C(=O)OC6C=C(CO)C4C56)OC(CO)C(O)C3O)=COC(OC3OC(CO)C(O)C(O)C3O)C12
• InChI: InChI=1S/C34H42O21/c1-10(38)47-7-12-2-15(39)21-13(8-48-32(20(12)21)54-33-27(44)25(42)23(40)17(5-36)51-33)30(46)53-28-26(43)24(41)18(6-37)52-34(28)55-31-19-11(4-35)3-16-22(19)14(9-49-31)29(45)50-16/h2-3,8-9,15-28,31-37,39-44H,4-7H2,1H3
• InChIKey: SENMXNGLNDPPGK-UHFFFAOYSA-N
• XLogP: -5.16
• TPSA: 316.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.69
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 163050216) is [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CC(=O)OCC1=CC(O)C2C(C(=O)OC3C(OC4OC=C5C(=O)OC6C=C(CO)C4C56)OC(CO)C(O)C3O)=COC(OC3OC(CO)C(O)C(O)C3O)C12.

What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is SENMXNGLNDPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O21/c1-10(38)47-7-12-2-15(39)21-13(8-48-32(20(12)21)54-33-27(44)25(42)23(40)17(5-36)51-33)30(46)53-28-26(43)24(41)18(6-37)52-34(28)55-31-19-11(4-35)3-16-22(19)14(9-49-31)29(45)50-16/h2-3,8-9,15-28,31-37,39-44H,4-7H2,1H3.

What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 786.69 g/mol, XLogP of -5.16, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 163050216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).