(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

C72H58O32 — CID 162861784

About (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 162861784) has the molecular formula C72H58O32 and a molecular weight of 1435.22 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 162861784
• Molecular Formula: C72H58O32
• Molecular Weight: 1435.22 g/mol
• Exact Mass: 1434.29
• IUPAC Name: (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c3c1[C@H](C(=O)O[C@H](Cc1ccc(O)c4c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O4)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O3)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)C(=O)O
• InChI: InChI=1S/C72H58O32/c73-36-10-1-28(19-44(36)81)3-18-53(86)98-50(67(89)90)25-30-4-15-41(78)63-54(30)58(61(103-63)34-8-13-39(76)47(84)23-34)71(96)100-52(69(93)94)27-32-6-17-43(80)65-56(32)59(62(104-65)35-9-14-40(77)48(85)24-35)72(97)101-51(68(91)92)26-31-5-16-42(79)64-55(31)57(60(102-64)33-7-12-38(75)46(83)22-33)70(95)99-49(66(87)88)21-29-2-11-37(74)45(82)20-29/h1-20,22-24,49-52,57-62,73-85H,21,25-27H2,(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t49-,50-,51-,52-,57+,58+,59+,60-,61-,62-/m1/s1
• InChIKey: LNPJLNQGWJOMSB-VJQPDRNYSA-N
• XLogP: 6.48
• TPSA: 545.08 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1435.22
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (CID 162861784) is (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c3c1[C@H](C(=O)O[C@H](Cc1ccc(O)c4c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O4)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O3)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)C(=O)O.

What is the InChIKey of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is LNPJLNQGWJOMSB-VJQPDRNYSA-N. The full InChI is InChI=1S/C72H58O32/c73-36-10-1-28(19-44(36)81)3-18-53(86)98-50(67(89)90)25-30-4-15-41(78)63-54(30)58(61(103-63)34-8-13-39(76)47(84)23-34)71(96)100-52(69(93)94)27-32-6-17-43(80)65-56(32)59(62(104-65)35-9-14-40(77)48(85)24-35)72(97)101-51(68(91)92)26-31-5-16-42(79)64-55(31)57(60(102-64)33-7-12-38(75)46(83)22-33)70(95)99-49(66(87)88)21-29-2-11-37(74)45(82)20-29/h1-20,22-24,49-52,57-62,73-85H,21,25-27H2,(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t49-,50-,51-,52-,57+,58+,59+,60-,61-,62-/m1/s1.

What are the key properties of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?

(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 1435.22 g/mol, XLogP of 6.48, 24 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 162861784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).