[(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C60H50O28 — CID 71818273

About [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 71818273) has the molecular formula C60H50O28 and a molecular weight of 1219.03 g/mol. Its IUPAC name is [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 71818273
• Molecular Formula: C60H50O28
• Molecular Weight: 1219.03 g/mol
• Exact Mass: 1218.25
• IUPAC Name: [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]2c1c(OC(C)=O)cc(OC(C)=O)c2c1O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C2
• InChI: InChI=1S/C60H50O28/c1-23(61)77-35-19-46(83-29(7)67)50-47(20-35)85-56(32-10-12-42(79-25(3)63)45(18-32)82-28(6)66)58(88-60(76)34-15-39(71)54(74)40(72)16-34)52(50)51-48(84-30(8)68)22-43(80-26(4)64)36-21-49(86-59(75)33-13-37(69)53(73)38(70)14-33)55(87-57(36)51)31-9-11-41(78-24(2)62)44(17-31)81-27(5)65/h9-20,22,49,52,55-56,58,69-74H,21H2,1-8H3/t49-,52-,55+,56+,58-/m0/s1
• InChIKey: ZNQUKVYXHNOUJJ-JRDVYFOUSA-N
• XLogP: 6.72
• TPSA: 402.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.03
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 71818273) is [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]2c1c(OC(C)=O)cc(OC(C)=O)c2c1O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C2.

What is the InChIKey of [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is ZNQUKVYXHNOUJJ-JRDVYFOUSA-N. The full InChI is InChI=1S/C60H50O28/c1-23(61)77-35-19-46(83-29(7)67)50-47(20-35)85-56(32-10-12-42(79-25(3)63)45(18-32)82-28(6)66)58(88-60(76)34-15-39(71)54(74)40(72)16-34)52(50)51-48(84-30(8)68)22-43(80-26(4)64)36-21-49(86-59(75)33-13-37(69)53(73)38(70)14-33)55(87-57(36)51)31-9-11-41(78-24(2)62)44(17-31)81-27(5)65/h9-20,22,49,52,55-56,58,69-74H,21H2,1-8H3/t49-,52-,55+,56+,58-/m0/s1.

What are the key properties of [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1219.03 g/mol, XLogP of 6.72, 15 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5,7-diacetyloxy-8-[(2R,3S,4S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 71818273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).