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

C29H50O21 — CID 24832118

IUPAC[2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
SMILESCOC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OC(C)=O)C(O)C1O
InChIInChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3
InChIKeyMKRNVBXERAPZOP-UHFFFAOYSA-N
MW734.70 g/mol
LogP-6.80
Rot. Bonds13

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

[2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate (PubChem CID 24832118) has the molecular formula C29H50O21 and a molecular weight of 734.70 g/mol. Its IUPAC name is [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
PubChem CID24832118
Molecular FormulaC29H50O21
Molecular Weight734.70 g/mol
Exact Mass734.28
IUPAC Name[2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
SMILESCOC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OC(C)=O)C(O)C1O
InChIInChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3
InChIKeyMKRNVBXERAPZOP-UHFFFAOYSA-N
XLogP-6.80
TPSA311.67 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.70
LogP ≤ 5-6.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
The IUPAC name of [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate (CID 24832118) is [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
The canonical SMILES for [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate is COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OC(C)=O)C(O)C1O.
What is the InChIKey of [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
The InChIKey is MKRNVBXERAPZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3.
What are the key properties of [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate?
[2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate has a molecular weight of 734.70 g/mol, XLogP of -6.80, 13 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 24832118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).