[2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate

C59H74O34 — CID 163054346

About [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate

[2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 163054346) has the molecular formula C59H74O34 and a molecular weight of 1327.21 g/mol. Its IUPAC name is [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
• PubChem CID: 163054346
• Molecular Formula: C59H74O34
• Molecular Weight: 1327.21 g/mol
• Exact Mass: 1326.41
• IUPAC Name: [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(OC3(COC(=O)C=Cc4ccc(O)c(OC)c4)OC(CO)C(O)C3OC(=O)c3ccccc3)C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(COC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)ccc1O
• InChI: InChI=1S/C59H74O34/c1-25(63)81-22-36-42(70)50(88-55-47(75)45(73)40(68)33(19-60)84-55)49(77)57(86-36)89-51-43(71)37(23-82-38(66)15-11-26-9-13-29(64)31(17-26)79-2)87-58(52(51)90-56-48(76)46(74)41(69)34(20-61)85-56)93-59(24-83-39(67)16-12-27-10-14-30(65)32(18-27)80-3)53(44(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-62,64-65,68-77H,19-24H2,1-3H3
• InChIKey: KCGWRMZNGGOXKP-UHFFFAOYSA-N
• XLogP: -5.53
• TPSA: 510.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.21
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

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-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The IUPAC name of [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate (CID 163054346) is [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate.

What is the SMILES notation for [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The canonical SMILES for [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate is COc1cc(C=CC(=O)OCC2OC(OC3(COC(=O)C=Cc4ccc(O)c(OC)c4)OC(CO)C(O)C3OC(=O)c3ccccc3)C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(COC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)ccc1O.

What is the InChIKey of [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The InChIKey is KCGWRMZNGGOXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H74O34/c1-25(63)81-22-36-42(70)50(88-55-47(75)45(73)40(68)33(19-60)84-55)49(77)57(86-36)89-51-43(71)37(23-82-38(66)15-11-26-9-13-29(64)31(17-26)79-2)87-58(52(51)90-56-48(76)46(74)41(69)34(20-61)85-56)93-59(24-83-39(67)16-12-27-10-14-30(65)32(18-27)80-3)53(44(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-62,64-65,68-77H,19-24H2,1-3H3.

What are the key properties of [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate?

[2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 1327.21 g/mol, XLogP of -5.53, 25 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 163054346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).