6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate

C42H70O29 — CID 24847850

IUPAC6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate
SMILESCOC1OC(CO)C(OC(=O)CCCCC(=O)OC2C(OC3C(COC4OC(CO)C(OC)C(O)C4O)OC(OC4C(CO)OC(C)C(OC(C)=O)C4O)C(O)C3O)OC(CO)C(OC)C2O)C(O)C1O
InChIInChI=1S/C42H70O29/c1-15-32(63-16(2)47)30(56)36(19(12-45)62-15)70-41-29(55)26(52)37(21(67-41)14-61-40-28(54)24(50)33(58-3)17(10-43)65-40)71-42-38(31(57)34(59-4)18(11-44)66-42)69-23(49)9-7-6-8-22(48)68-35-20(13-46)64-39(60-5)27(53)25(35)51/h15,17-21,24-46,50-57H,6-14H2,1-5H3
InChIKeyIWWHXNDUEBMKRA-UHFFFAOYSA-N
MW1038.99 g/mol
LogP-7.69
Rot. Bonds22

About 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate

6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate (PubChem CID 24847850) has the molecular formula C42H70O29 and a molecular weight of 1038.99 g/mol. Its IUPAC name is 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate.

Molecular Properties

Compound Name6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate
PubChem CID24847850
Molecular FormulaC42H70O29
Molecular Weight1038.99 g/mol
Exact Mass1038.40
IUPAC Name6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate
SMILESCOC1OC(CO)C(OC(=O)CCCCC(=O)OC2C(OC3C(COC4OC(CO)C(OC)C(O)C4O)OC(OC4C(CO)OC(C)C(OC(C)=O)C4O)C(O)C3O)OC(CO)C(OC)C2O)C(O)C1O
InChIInChI=1S/C42H70O29/c1-15-32(63-16(2)47)30(56)36(19(12-45)62-15)70-41-29(55)26(52)37(21(67-41)14-61-40-28(54)24(50)33(58-3)17(10-43)65-40)71-42-38(31(57)34(59-4)18(11-44)66-42)69-23(49)9-7-6-8-22(48)68-35-20(13-46)64-39(60-5)27(53)25(35)51/h15,17-21,24-46,50-57H,6-14H2,1-5H3
InChIKeyIWWHXNDUEBMKRA-UHFFFAOYSA-N
XLogP-7.69
TPSA423.19 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.99
LogP ≤ 5-7.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate?
The IUPAC name of 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate (CID 24847850) is 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate.
What is the SMILES notation for 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate?
The canonical SMILES for 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate is COC1OC(CO)C(OC(=O)CCCCC(=O)OC2C(OC3C(COC4OC(CO)C(OC)C(O)C4O)OC(OC4C(CO)OC(C)C(OC(C)=O)C4O)C(O)C3O)OC(CO)C(OC)C2O)C(O)C1O.
What is the InChIKey of 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate?
The InChIKey is IWWHXNDUEBMKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O29/c1-15-32(63-16(2)47)30(56)36(19(12-45)62-15)70-41-29(55)26(52)37(21(67-41)14-61-40-28(54)24(50)33(58-3)17(10-43)65-40)71-42-38(31(57)34(59-4)18(11-44)66-42)69-23(49)9-7-6-8-22(48)68-35-20(13-46)64-39(60-5)27(53)25(35)51/h15,17-21,24-46,50-57H,6-14H2,1-5H3.
What are the key properties of 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate?
6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate has a molecular weight of 1038.99 g/mol, XLogP of -7.69, 22 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate is sourced from PubChem (CID 24847850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).