[(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate

C35H36O17 — CID 162818117

About [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate

[(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate (PubChem CID 162818117) has the molecular formula C35H36O17 and a molecular weight of 728.66 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate
• PubChem CID: 162818117
• Molecular Formula: C35H36O17
• Molecular Weight: 728.66 g/mol
• Exact Mass: 728.20
• IUPAC Name: [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate
• SMILES: C=C[C@@H]1[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](CC(=O)c3cccc(O)c3O)[C@H](OC(C)=O)[C@@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@]21O
• InChI: InChI=1S/C35H36O17/c1-4-21-33(48-14-22-32(44)46-12-11-35(21,22)45)52-34-30(51-31(43)19-8-6-10-24(39)28(19)42)29(49-17(3)37)20(26(50-34)15-47-16(2)36)13-25(40)18-7-5-9-23(38)27(18)41/h4-10,14,20-21,26,29-30,33-34,38-39,41-42,45H,1,11-13,15H2,2-3H3/t20-,21-,26+,29+,30+,33+,34+,35-/m1/s1
• InChIKey: BKNRDXJLKAULSE-DKTWVSDDSA-N
• XLogP: 1.88
• TPSA: 251.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.66
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate?

The IUPAC name of [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate (CID 162818117) is [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate is C=C[C@@H]1[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](CC(=O)c3cccc(O)c3O)[C@H](OC(C)=O)[C@@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@]21O.

What is the InChIKey of [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate?

The InChIKey is BKNRDXJLKAULSE-DKTWVSDDSA-N. The full InChI is InChI=1S/C35H36O17/c1-4-21-33(48-14-22-32(44)46-12-11-35(21,22)45)52-34-30(51-31(43)19-8-6-10-24(39)28(19)42)29(49-17(3)37)20(26(50-34)15-47-16(2)36)13-25(40)18-7-5-9-23(38)27(18)41/h4-10,14,20-21,26,29-30,33-34,38-39,41-42,45H,1,11-13,15H2,2-3H3/t20-,21-,26+,29+,30+,33+,34+,35-/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate?

[(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate has a molecular weight of 728.66 g/mol, XLogP of 1.88, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4S,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]oxan-3-yl] 2,3-dihydroxybenzoate is sourced from PubChem (CID 162818117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).