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

C49H98O8 — CID 54364234

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

(3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54364234) has the molecular formula C49H98O8 and a molecular weight of 815.31 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 54364234
• Molecular Formula: C49H98O8
• Molecular Weight: 815.31 g/mol
• Exact Mass: 814.73
• IUPAC Name: (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C49H98O8/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-54-34-44(35-56-49-48(53)47(52)46(51)45(33-50)57-49)55-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-53H,11-35H2,1-10H3/t38?,39?,40?,41?,42?,43?,44?,45-,46-,47+,48-,49?/m1/s1
• InChIKey: UOQHWSSSRAZWSQ-PHFGSYOCSA-N
• XLogP: 11.14
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.31
LogP ≤ 5	11.14
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 (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54364234) is (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.

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

The InChIKey is UOQHWSSSRAZWSQ-PHFGSYOCSA-N. The full InChI is InChI=1S/C49H98O8/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-54-34-44(35-56-49-48(53)47(52)46(51)45(33-50)57-49)55-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-53H,11-35H2,1-10H3/t38?,39?,40?,41?,42?,43?,44?,45-,46-,47+,48-,49?/m1/s1.

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

(3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 815.31 g/mol, XLogP of 11.14, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54364234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).