2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol

C46H92O8 — CID 177314257

About 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol (PubChem CID 177314257) has the molecular formula C46H92O8 and a molecular weight of 773.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol
• PubChem CID: 177314257
• Molecular Formula: C46H92O8
• Molecular Weight: 773.23 g/mol
• Exact Mass: 772.68
• IUPAC Name: 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol
• SMILES: CC(C)CCCCCCCCCCCCCCOC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C46H92O8/c1-36(2)23-18-16-14-12-10-8-9-11-13-15-17-19-31-52-41(35-53-46-45(50)44(49)43(48)42(33-47)54-46)34-51-32-30-40(7)29-22-28-39(6)27-21-26-38(5)25-20-24-37(3)4/h36-50H,8-35H2,1-7H3
• InChIKey: YIVUIEXGXZFUQA-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.23
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol (CID 177314257) is 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol is CC(C)CCCCCCCCCCCCCCOC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol?

The InChIKey is YIVUIEXGXZFUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O8/c1-36(2)23-18-16-14-12-10-8-9-11-13-15-17-19-31-52-41(35-53-46-45(50)44(49)43(48)42(33-47)54-46)34-51-32-30-40(7)29-22-28-39(6)27-21-26-38(5)25-20-24-37(3)4/h36-50H,8-35H2,1-7H3.

What are the key properties of 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol has a molecular weight of 773.23 g/mol, XLogP of 10.40, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[2-(15-methylhexadecoxy)-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]oxane-3,4,5-triol is sourced from PubChem (CID 177314257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).