[(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C66H70O33 — CID 163158264

About [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163158264) has the molecular formula C66H70O33 and a molecular weight of 1391.25 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163158264
• Molecular Formula: C66H70O33
• Molecular Weight: 1391.25 g/mol
• Exact Mass: 1390.38
• IUPAC Name: [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3c3ccc(O)c(O)c3)O[C@@H](COC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C66H70O33/c67-24-43-50(77)54(81)58(85)64(95-43)93-41-22-34(70)21-40-35(41)23-42(61(91-40)31-9-14-36(71)37(72)20-31)94-66-62(99-65-60(87)56(83)52(79)45(97-65)26-89-48(75)17-7-29-3-12-33(69)13-4-29)57(84)53(80)46(98-66)27-90-49(76)18-8-30-5-15-39(38(73)19-30)92-63-59(86)55(82)51(78)44(96-63)25-88-47(74)16-6-28-1-10-32(68)11-2-28/h1-23,43-46,50-73,77-87H,24-27H2/b16-6+,17-7+,18-8+/t43-,44+,45-,46-,50+,51+,52+,53+,54-,55+,56+,57-,58+,59+,60+,61?,62-,63+,64+,65-,66+/m0/s1
• InChIKey: PZOIVFPZWKYDRE-DHWUDVKFSA-N
• XLogP: -1.81
• TPSA: 526.11 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.25
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	18
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163158264) is [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3c3ccc(O)c(O)c3)O[C@@H](COC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is PZOIVFPZWKYDRE-DHWUDVKFSA-N. The full InChI is InChI=1S/C66H70O33/c67-24-43-50(77)54(81)58(85)64(95-43)93-41-22-34(70)21-40-35(41)23-42(61(91-40)31-9-14-36(71)37(72)20-31)94-66-62(99-65-60(87)56(83)52(79)45(97-65)26-89-48(75)17-7-29-3-12-33(69)13-4-29)57(84)53(80)46(98-66)27-90-49(76)18-8-30-5-15-39(38(73)19-30)92-63-59(86)55(82)51(78)44(96-63)25-88-47(74)16-6-28-1-10-32(68)11-2-28/h1-23,43-46,50-73,77-87H,24-27H2/b16-6+,17-7+,18-8+/t43-,44+,45-,46-,50+,51+,52+,53+,54-,55+,56+,57-,58+,59+,60+,61?,62-,63+,64+,65-,66+/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1391.25 g/mol, XLogP of -1.81, 22 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163158264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).