6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H60O11 — CID 138121673

IUPAC6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H60O11/c1-3-5-7-9-11-13-15-17-19-21-26(34)41-23-25(43-27(35)22-20-18-16-14-12-10-8-6-4-2)24-42-33-30(38)28(36)29(37)31(44-33)32(39)40/h25,28-31,33,36-38H,3-24H2,1-2H3,(H,39,40)
InChIKeyASLFWPGIOYQAST-UHFFFAOYSA-N
MW632.83 g/mol
LogP5.19
Rot. Bonds27

About 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138121673) has the molecular formula C33H60O11 and a molecular weight of 632.83 g/mol. Its IUPAC name is 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138121673
Molecular FormulaC33H60O11
Molecular Weight632.83 g/mol
Exact Mass632.41
IUPAC Name6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H60O11/c1-3-5-7-9-11-13-15-17-19-21-26(34)41-23-25(43-27(35)22-20-18-16-14-12-10-8-6-4-2)24-42-33-30(38)28(36)29(37)31(44-33)32(39)40/h25,28-31,33,36-38H,3-24H2,1-2H3,(H,39,40)
InChIKeyASLFWPGIOYQAST-UHFFFAOYSA-N
XLogP5.19
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 55.19
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-(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
(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-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138121673) is 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ASLFWPGIOYQAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O11/c1-3-5-7-9-11-13-15-17-19-21-26(34)41-23-25(43-27(35)22-20-18-16-14-12-10-8-6-4-2)24-42-33-30(38)28(36)29(37)31(44-33)32(39)40/h25,28-31,33,36-38H,3-24H2,1-2H3,(H,39,40).
What are the key properties of 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 632.83 g/mol, XLogP of 5.19, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138121673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).