2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid

C76H52O46 — CID 146471308

About 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid

2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid (PubChem CID 146471308) has the molecular formula C76H52O46 and a molecular weight of 1701.21 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid
• PubChem CID: 146471308
• Molecular Formula: C76H52O46
• Molecular Weight: 1701.21 g/mol
• Exact Mass: 1700.17
• IUPAC Name: 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid
• SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(-c2c(C(=O)O)cc(O)c(O)c2O)c1
• InChI: InChI=1S/C76H52O46/c77-32-2-21(1-30(52(32)91)51-31(66(102)103)19-45(90)61(100)62(51)101)67(104)113-20-50-63(119-72(109)26-11-41(86)57(96)46(15-26)114-68(105)22-3-33(78)53(92)34(79)4-22)64(120-73(110)27-12-42(87)58(97)47(16-27)115-69(106)23-5-35(80)54(93)36(81)6-23)65(121-74(111)28-13-43(88)59(98)48(17-28)116-70(107)24-7-37(82)55(94)38(83)8-24)76(118-50)122-75(112)29-14-44(89)60(99)49(18-29)117-71(108)25-9-39(84)56(95)40(85)10-25/h1-19,50,63-65,76-101H,20H2,(H,102,103)/t50-,63-,64+,65-,76-/m1/s1
• InChIKey: RELAXOIRDMGNNC-ASCLTZNJSA-N
• XLogP: 4.98
• TPSA: 788.98 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 45
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.21
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	45

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid?

The IUPAC name of 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid (CID 146471308) is 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid.

What is the SMILES notation for 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid?

The canonical SMILES for 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid is O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(-c2c(C(=O)O)cc(O)c(O)c2O)c1.

What is the InChIKey of 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid?

The InChIKey is RELAXOIRDMGNNC-ASCLTZNJSA-N. The full InChI is InChI=1S/C76H52O46/c77-32-2-21(1-30(52(32)91)51-31(66(102)103)19-45(90)61(100)62(51)101)67(104)113-20-50-63(119-72(109)26-11-41(86)57(96)46(15-26)114-68(105)22-3-33(78)53(92)34(79)4-22)64(120-73(110)27-12-42(87)58(97)47(16-27)115-69(106)23-5-35(80)54(93)36(81)6-23)65(121-74(111)28-13-43(88)59(98)48(17-28)116-70(107)24-7-37(82)55(94)38(83)8-24)76(118-50)122-75(112)29-14-44(89)60(99)49(18-29)117-71(108)25-9-39(84)56(95)40(85)10-25/h1-19,50,63-65,76-101H,20H2,(H,102,103)/t50-,63-,64+,65-,76-/m1/s1.

What are the key properties of 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid?

2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid has a molecular weight of 1701.21 g/mol, XLogP of 4.98, 21 rotatable bonds, 26 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 146471308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).