[5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C54H60O28 — CID 163150245

About [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163150245) has the molecular formula C54H60O28 and a molecular weight of 1157.05 g/mol. Its IUPAC name is [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 163150245
• Molecular Formula: C54H60O28
• Molecular Weight: 1157.05 g/mol
• Exact Mass: 1156.33
• IUPAC Name: [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(OC3=C(c4ccc(O)c(O)c4)OC4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C2O)ccc1O
• InChI: InChI=1S/C54H60O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,30,36-38,42-48,50-60,63-70H,19-21H2,1-3H3
• InChIKey: NBPWRYMKLNQQJV-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 428.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.05
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

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-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163150245) is [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(OC3=C(c4ccc(O)c(O)c4)OC4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C2O)ccc1O.

What is the InChIKey of [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is NBPWRYMKLNQQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,30,36-38,42-48,50-60,63-70H,19-21H2,1-3H3.

What are the key properties of [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 1157.05 g/mol, XLogP of -1.15, 19 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163150245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).