[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C66H71O35+ — CID 163180579

About [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163180579) has the molecular formula C66H71O35+ and a molecular weight of 1424.26 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163180579
• Molecular Formula: C66H71O35+
• Molecular Weight: 1424.26 g/mol
• Exact Mass: 1423.38
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1cc(O)cc(O)c1)OC[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3O[C@@H](OC4=C(c5ccc(O)c(O)c5)[OH+]C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)[C@H](O[C@@H]4O[C@@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C66H70O35/c67-22-43-50(79)54(83)58(87)64(97-43)95-41-20-32(70)19-40-33(41)21-42(61(93-40)29-6-8-35(72)37(74)17-29)96-66-62(101-65-60(89)56(85)52(81)45(99-65)24-90-47(76)10-3-26-1-7-34(71)36(73)15-26)57(86)53(82)46(100-66)25-92-48(77)11-4-27-2-9-39(38(75)16-27)94-63-59(88)55(84)51(80)44(98-63)23-91-49(78)12-5-28-13-30(68)18-31(69)14-28/h1-21,40,43-46,50-60,62-75,79-89H,22-25H2/p+1/b10-3+,11-4+,12-5+/t40?,43-,44+,45+,46-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,62-,63-,64-,65+,66-/m1/s1
• InChIKey: YYGXEGCEJYDVMS-GSEXGUJJSA-O
• XLogP: -3.10
• TPSA: 570.14 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.26
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163180579) is [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1cc(O)cc(O)c1)OC[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3O[C@@H](OC4=C(c5ccc(O)c(O)c5)[OH+]C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)[C@H](O[C@@H]4O[C@@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is YYGXEGCEJYDVMS-GSEXGUJJSA-O. The full InChI is InChI=1S/C66H70O35/c67-22-43-50(79)54(83)58(87)64(97-43)95-41-20-32(70)19-40-33(41)21-42(61(93-40)29-6-8-35(72)37(74)17-29)96-66-62(101-65-60(89)56(85)52(81)45(99-65)24-90-47(76)10-3-26-1-7-34(71)36(73)15-26)57(86)53(82)46(100-66)25-92-48(77)11-4-27-2-9-39(38(75)16-27)94-63-59(88)55(84)51(80)44(98-63)23-91-49(78)12-5-28-13-30(68)18-31(69)14-28/h1-21,40,43-46,50-60,62-75,79-89H,22-25H2/p+1/b10-3+,11-4+,12-5+/t40?,43-,44+,45+,46-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,62-,63-,64-,65+,66-/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 1424.26 g/mol, XLogP of -3.10, 22 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-1-ium-3-yl]oxy]-6-[[(E)-3-[4-[(2S,3R,4S,5S,6S)-6-[[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163180579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).