[2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C42H44O19 — CID 74336998

About [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 74336998) has the molecular formula C42H44O19 and a molecular weight of 852.80 g/mol. Its IUPAC name is [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 74336998
• Molecular Formula: C42H44O19
• Molecular Weight: 852.80 g/mol
• Exact Mass: 852.25
• IUPAC Name: [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(COC(=O)C=Cc3ccc(O)cc3)(OC3OC(CO)C(O)C(O)C3OC(C)=O)C(OC(=O)C=Cc3ccc(O)cc3)C2O)ccc1O
• InChI: InChI=1S/C42H44O19/c1-23(44)57-39-38(53)36(51)31(20-43)58-41(39)61-42(22-56-34(49)16-8-24-3-11-27(45)12-4-24)40(59-35(50)18-9-25-5-13-28(46)14-6-25)37(52)32(60-42)21-55-33(48)17-10-26-7-15-29(47)30(19-26)54-2/h3-19,31-32,36-41,43,45-47,51-53H,20-22H2,1-2H3
• InChIKey: LVFWZZFIRQCFMJ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 283.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.80
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 74336998) is [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(COC(=O)C=Cc3ccc(O)cc3)(OC3OC(CO)C(O)C(O)C3OC(C)=O)C(OC(=O)C=Cc3ccc(O)cc3)C2O)ccc1O.

What is the InChIKey of [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is LVFWZZFIRQCFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O19/c1-23(44)57-39-38(53)36(51)31(20-43)58-41(39)61-42(22-56-34(49)16-8-24-3-11-27(45)12-4-24)40(59-35(50)18-9-25-5-13-28(46)14-6-25)37(52)32(60-42)21-55-33(48)17-10-26-7-15-29(47)30(19-26)54-2/h3-19,31-32,36-41,43,45-47,51-53H,20-22H2,1-2H3.

What are the key properties of [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 852.80 g/mol, XLogP of 1.09, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 74336998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).