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

C55H68O31 — CID 72964972

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

[5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 72964972) has the molecular formula C55H68O31 and a molecular weight of 1225.12 g/mol. Its IUPAC name is [5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 72964972
• Molecular Formula: C55H68O31
• Molecular Weight: 1225.12 g/mol
• Exact Mass: 1224.37
• IUPAC Name: [5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(OC(=O)C=Cc4ccc(O)cc4)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C55H68O31/c1-73-28-15-25(16-29(74-2)39(28)64)8-12-36(61)77-22-35-42(67)44(69)50(84-53-47(72)45(70)48(33(20-57)79-53)83-52-46(71)43(68)41(66)32(19-56)78-52)54(80-35)86-55(23-59)51(82-38(63)14-9-26-17-30(75-3)40(65)31(18-26)76-4)49(34(21-58)85-55)81-37(62)13-7-24-5-10-27(60)11-6-24/h5-18,32-35,41-54,56-60,64-72H,19-23H2,1-4H3
• InChIKey: UUZUAKRZNQHGGM-UHFFFAOYSA-N
• XLogP: -3.80
• TPSA: 463.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.12
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

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

The IUPAC name of [5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 72964972) is [5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(OC(=O)C=Cc4ccc(O)cc4)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)cc(OC)c1O.

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

The InChIKey is UUZUAKRZNQHGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68O31/c1-73-28-15-25(16-29(74-2)39(28)64)8-12-36(61)77-22-35-42(67)44(69)50(84-53-47(72)45(70)48(33(20-57)79-53)83-52-46(71)43(68)41(66)32(19-56)78-52)54(80-35)86-55(23-59)51(82-38(63)14-9-26-17-30(75-3)40(65)31(18-26)76-4)49(34(21-58)85-55)81-37(62)13-7-24-5-10-27(60)11-6-24/h5-18,32-35,41-54,56-60,64-72H,19-23H2,1-4H3.

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

[5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1225.12 g/mol, XLogP of -3.80, 24 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 72964972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).