6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C45H84O11 — CID 138236033

IUPAC6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H84O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(46)53-35-37(36-54-45-42(50)40(48)41(49)43(56-45)44(51)52)55-39(47)34-32-30-28-26-23-14-12-10-8-6-4-2/h37,40-43,45,48-50H,3-36H2,1-2H3,(H,51,52)
InChIKeyPJLLUXUMKHBGDL-UHFFFAOYSA-N
MW801.16 g/mol
LogP9.87
Rot. Bonds39

About 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138236033) has the molecular formula C45H84O11 and a molecular weight of 801.16 g/mol. Its IUPAC name is 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138236033
Molecular FormulaC45H84O11
Molecular Weight801.16 g/mol
Exact Mass800.60
IUPAC Name6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H84O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(46)53-35-37(36-54-45-42(50)40(48)41(49)43(56-45)44(51)52)55-39(47)34-32-30-28-26-23-14-12-10-8-6-4-2/h37,40-43,45,48-50H,3-36H2,1-2H3,(H,51,52)
InChIKeyPJLLUXUMKHBGDL-UHFFFAOYSA-N
XLogP9.87
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.16
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138211085
3,4,5-trihydroxy-6-(3-pentadecanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138296077
6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138158431
(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102195778
6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138177368
6-(3-docosanoyloxy-2-pentadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138254434
6-[2,3-di(tridecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138277660
6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138189992
6-[2,3-di(docosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138231387
6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138121673
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71464683
6-(2-dodecanoyloxy-3-heptadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138226359

Frequently Asked Questions

What is the IUPAC name of 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138236033) is 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PJLLUXUMKHBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(46)53-35-37(36-54-45-42(50)40(48)41(49)43(56-45)44(51)52)55-39(47)34-32-30-28-26-23-14-12-10-8-6-4-2/h37,40-43,45,48-50H,3-36H2,1-2H3,(H,51,52).
What are the key properties of 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 801.16 g/mol, XLogP of 9.87, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138236033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).