[5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C46H56O23 — CID 163028870

About [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163028870) has the molecular formula C46H56O23 and a molecular weight of 976.93 g/mol. Its IUPAC name is [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 163028870
• Molecular Formula: C46H56O23
• Molecular Weight: 976.93 g/mol
• Exact Mass: 976.32
• IUPAC Name: [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2(O)COC(OC3C(OCCc4ccc(O)c(O)c4)OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)ccc1O
• InChI: InChI=1S/C46H56O23/c1-22-35(52)38(55)39(56)43(66-22)68-40-37(54)32(19-63-33(50)12-8-25-17-30(60-3)36(53)31(18-25)61-4)67-44(62-14-13-24-5-9-26(47)28(49)15-24)41(40)69-45-42(57)46(58,21-65-45)20-64-34(51)11-7-23-6-10-27(48)29(16-23)59-2/h5-12,15-18,22,32,35,37-45,47-49,52-58H,13-14,19-21H2,1-4H3
• InChIKey: SNNPQJQGPWLOBP-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 337.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.93
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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 [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163028870) is [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2(O)COC(OC3C(OCCc4ccc(O)c(O)c4)OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)ccc1O.

What is the InChIKey of [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is SNNPQJQGPWLOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O23/c1-22-35(52)38(55)39(56)43(66-22)68-40-37(54)32(19-63-33(50)12-8-25-17-30(60-3)36(53)31(18-25)61-4)67-44(62-14-13-24-5-9-26(47)28(49)15-24)41(40)69-45-42(57)46(58,21-65-45)20-64-34(51)11-7-23-6-10-27(48)29(16-23)59-2/h5-12,15-18,22,32,35,37-45,47-49,52-58H,13-14,19-21H2,1-4H3.

What are the key properties of [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 976.93 g/mol, XLogP of -0.26, 19 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163028870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).