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

C39H40O17 — CID 75061248

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

[3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 75061248) has the molecular formula C39H40O17 and a molecular weight of 780.73 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 75061248
• Molecular Formula: C39H40O17
• Molecular Weight: 780.73 g/mol
• Exact Mass: 780.23
• IUPAC Name: [3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(CO)OC(CO)C(OC(=O)C=Cc3ccc(O)cc3)C2O)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O
• InChI: InChI=1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2
• InChIKey: SMVZSPTUXANNGQ-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 268.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.73
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of [3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 75061248) is [3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(CO)OC(CO)C(OC(=O)C=Cc3ccc(O)cc3)C2O)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O.

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

The InChIKey is SMVZSPTUXANNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2.

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

[3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 780.73 g/mol, XLogP of 0.51, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 75061248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).