[(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C68H56O33 — CID 87074325

About [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 87074325) has the molecular formula C68H56O33 and a molecular weight of 1401.16 g/mol. Its IUPAC name is [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 87074325
• Molecular Formula: C68H56O33
• Molecular Weight: 1401.16 g/mol
• Exact Mass: 1400.27
• IUPAC Name: [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)c(Cc3c(O)c(Cc4c(O)cc(O)c5c4O[C@H](C4C=C(O)C(O)=C(O)C4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)C5)c(O)c4c3O[C@H](c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)C4)c2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C68H56O33/c69-33-18-35(71)28-15-49(96-66(93)23-7-43(79)57(90)44(80)8-23)60(20-1-37(73)54(87)38(74)2-20)99-63(28)26(33)13-30-52(85)31(65-32(53(30)86)17-51(62(101-65)22-5-41(77)56(89)42(78)6-22)98-68(95)25-11-47(83)59(92)48(84)12-25)14-27-34(70)19-36(72)29-16-50(97-67(94)24-9-45(81)58(91)46(82)10-24)61(100-64(27)29)21-3-39(75)55(88)40(76)4-21/h1,3-12,18-20,49-51,60-62,69-92H,2,13-17H2/t20?,49-,50-,51-,60-,61-,62-/m1/s1
• InChIKey: SPOVPFAQYXNFDI-CEHYDTEASA-N
• XLogP: 6.81
• TPSA: 592.11 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1401.16
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 87074325) is [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1Cc2c(O)cc(O)c(Cc3c(O)c(Cc4c(O)cc(O)c5c4O[C@H](C4C=C(O)C(O)=C(O)C4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)C5)c(O)c4c3O[C@H](c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)C4)c2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is SPOVPFAQYXNFDI-CEHYDTEASA-N. The full InChI is InChI=1S/C68H56O33/c69-33-18-35(71)28-15-49(96-66(93)23-7-43(79)57(90)44(80)8-23)60(20-1-37(73)54(87)38(74)2-20)99-63(28)26(33)13-30-52(85)31(65-32(53(30)86)17-51(62(101-65)22-5-41(77)56(89)42(78)6-22)98-68(95)25-11-47(83)59(92)48(84)12-25)14-27-34(70)19-36(72)29-16-50(97-67(94)24-9-45(81)58(91)46(82)10-24)61(100-64(27)29)21-3-39(75)55(88)40(76)4-21/h1,3-12,18-20,49-51,60-62,69-92H,2,13-17H2/t20?,49-,50-,51-,60-,61-,62-/m1/s1.

What are the key properties of [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1401.16 g/mol, XLogP of 6.81, 13 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-8-[[(2R,3R)-8-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 87074325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).