2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C28H52O16 — CID 175685871

About 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 175685871) has the molecular formula C28H52O16 and a molecular weight of 644.71 g/mol. Its IUPAC name is 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 175685871
• Molecular Formula: C28H52O16
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.33
• IUPAC Name: 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCCC(C)CCOC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C28H52O16/c1-12(2)5-4-6-13(3)7-8-39-26-22(37)19(34)24(15(10-30)41-26)44-28-23(38)20(35)25(16(11-31)42-28)43-27-21(36)18(33)17(32)14(9-29)40-27/h12-38H,4-11H2,1-3H3
• InChIKey: SFMCWDLHZXFDLR-UHFFFAOYSA-N
• XLogP: -3.70
• TPSA: 257.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 175685871) is 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCCC(C)CCOC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O.

What is the InChIKey of 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SFMCWDLHZXFDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O16/c1-12(2)5-4-6-13(3)7-8-39-26-22(37)19(34)24(15(10-30)41-26)44-28-23(38)20(35)25(16(11-31)42-28)43-27-21(36)18(33)17(32)14(9-29)40-27/h12-38H,4-11H2,1-3H3.

What are the key properties of 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 644.71 g/mol, XLogP of -3.70, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175685871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).