[(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C66H59O26+ — CID 163165114

About [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163165114) has the molecular formula C66H59O26+ and a molecular weight of 1268.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163165114
• Molecular Formula: C66H59O26+
• Molecular Weight: 1268.17 g/mol
• Exact Mass: 1267.33
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C2=C(O[C@@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C3=C4C(=CC(O)=CC4[OH+]C(C=Cc4c(O)cc(O)c5c4O[C@@H](c4ccc(O)c(O)c4)[C@H](O)[C@H]5c4c(O)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)=C3)O2)cc(OC)c1O
• InChI: InChI=1S/C66H58O26/c1-84-47-17-29(18-48(85-2)55(47)79)62-65(92-66-59(83)58(82)56(80)49(89-66)25-86-50(78)14-5-26-3-8-30(67)9-4-26)35-21-32(87-45-19-31(68)20-46(88-62)51(35)45)10-11-33-38(71)23-42(75)52-54(57(81)61(91-63(33)52)28-7-13-37(70)41(74)16-28)53-43(76)24-39(72)34-22-44(77)60(90-64(34)53)27-6-12-36(69)40(73)15-27/h3-21,23-24,44-45,49,54,56-61,66-77,79-83H,22,25H2,1-2H3/p+1/t44-,45?,49+,54+,56+,57+,58-,59+,60+,61-,66-/m0/s1
• InChIKey: SLAZZTTYZBHTMP-MWJFTIKCSA-O
• XLogP: 5.35
• TPSA: 427.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.17
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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 [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163165114) is [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C2=C(O[C@@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C3=C4C(=CC(O)=CC4[OH+]C(C=Cc4c(O)cc(O)c5c4O[C@@H](c4ccc(O)c(O)c4)[C@H](O)[C@H]5c4c(O)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)=C3)O2)cc(OC)c1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is SLAZZTTYZBHTMP-MWJFTIKCSA-O. The full InChI is InChI=1S/C66H58O26/c1-84-47-17-29(18-48(85-2)55(47)79)62-65(92-66-59(83)58(82)56(80)49(89-66)25-86-50(78)14-5-26-3-8-30(67)9-4-26)35-21-32(87-45-19-31(68)20-46(88-62)51(35)45)10-11-33-38(71)23-42(75)52-54(57(81)61(91-63(33)52)28-7-13-37(70)41(74)16-28)53-43(76)24-39(72)34-22-44(77)60(90-64(34)53)27-6-12-36(69)40(73)15-27/h3-21,23-24,44-45,49,54,56-61,66-77,79-83H,22,25H2,1-2H3/p+1/t44-,45?,49+,54+,56+,57+,58-,59+,60+,61-,66-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1268.17 g/mol, XLogP of 5.35, 14 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,10-pentaen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163165114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).