[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate

About [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate

[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate (PubChem CID 138285104) has the molecular formula C43H80O15 and a molecular weight of 837.10 g/mol. Its IUPAC name is [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name	[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate
PubChem CID	138285104
Molecular Formula	C43H80O15
Molecular Weight	837.10 g/mol
Exact Mass	836.55
IUPAC Name	[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1S/C43H80O15/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-35(46)56-31(28-53-34(45)25-23-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h31-33,36-44,47-52H,3-30H2,1-2H3
InChIKey	VYOQQLFMSHQOAE-UHFFFAOYSA-N
XLogP	4.48
TPSA	231.13 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	34
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.10
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate (CID 138285104) is [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate?

The InChIKey is VYOQQLFMSHQOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80O15/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-35(46)56-31(28-53-34(45)25-23-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h31-33,36-44,47-52H,3-30H2,1-2H3.

What are the key properties of [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate?

[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate has a molecular weight of 837.10 g/mol, XLogP of 4.48, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 138285104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).