2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H54O20 — CID 123697439

About 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123697439) has the molecular formula C30H54O20 and a molecular weight of 734.74 g/mol. Its IUPAC name is 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 123697439
• Molecular Formula: C30H54O20
• Molecular Weight: 734.74 g/mol
• Exact Mass: 734.32
• IUPAC Name: 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCOC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(O)C(C)OC(COC4OC(CO)C(O)C(O)C4O)C3O)C2O)C1O
• InChI: InChI=1S/C30H54O20/c1-3-4-5-6-43-25-18(36)13(8-32)47-29(23(25)41)50-27-19(37)14(9-33)48-30(24(27)42)49-26-16(34)11(2)45-15(20(26)38)10-44-28-22(40)21(39)17(35)12(7-31)46-28/h11-42H,3-10H2,1-2H3
• InChIKey: WRBUXDWQGDYZSW-UHFFFAOYSA-N
• XLogP: -6.46
• TPSA: 316.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.74
LogP ≤ 5	-6.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123697439) is 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCOC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(O)C(C)OC(COC4OC(CO)C(O)C(O)C4O)C3O)C2O)C1O.

What is the InChIKey of 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is WRBUXDWQGDYZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O20/c1-3-4-5-6-43-25-18(36)13(8-32)47-29(23(25)41)50-27-19(37)14(9-33)48-30(24(27)42)49-26-16(34)11(2)45-15(20(26)38)10-44-28-22(40)21(39)17(35)12(7-31)46-28/h11-42H,3-10H2,1-2H3.

What are the key properties of 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 734.74 g/mol, XLogP of -6.46, 15 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123697439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).