6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C46H86O11 — CID 138177368

IUPAC6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C46H86O11/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-39(47)54-36-38(56-40(48)35-33-31-29-26-12-10-8-6-4-2)37-55-46-43(51)41(49)42(50)44(57-46)45(52)53/h38,41-44,46,49-51H,3-37H2,1-2H3,(H,52,53)
InChIKeyIJCXAHHXWVGIIP-UHFFFAOYSA-N
MW815.18 g/mol
LogP10.26
Rot. Bonds40

About 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138177368) has the molecular formula C46H86O11 and a molecular weight of 815.18 g/mol. Its IUPAC name is 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138177368
Molecular FormulaC46H86O11
Molecular Weight815.18 g/mol
Exact Mass814.62
IUPAC Name6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C46H86O11/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-39(47)54-36-38(56-40(48)35-33-31-29-26-12-10-8-6-4-2)37-55-46-43(51)41(49)42(50)44(57-46)45(52)53/h38,41-44,46,49-51H,3-37H2,1-2H3,(H,52,53)
InChIKeyIJCXAHHXWVGIIP-UHFFFAOYSA-N
XLogP10.26
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.18
LogP ≤ 510.26
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-(3-docosanoyloxy-2-pentadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138254434
6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138236033
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-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138177368) is 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IJCXAHHXWVGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O11/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-39(47)54-36-38(56-40(48)35-33-31-29-26-12-10-8-6-4-2)37-55-46-43(51)41(49)42(50)44(57-46)45(52)53/h38,41-44,46,49-51H,3-37H2,1-2H3,(H,52,53).
What are the key properties of 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 815.18 g/mol, XLogP of 10.26, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138177368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).