ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate

C42H82O11 — CID 11072725

IUPACethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CCC(=O)OCC)OCOC)OCOC)OCOC)O1
InChIInChI=1S/C42H82O11/c1-7-9-10-11-12-13-14-15-16-20-26-38(51-34-46-5)40-29-30-41(53-40)39(52-35-47-6)27-22-21-25-36(49-32-44-3)23-18-17-19-24-37(50-33-45-4)28-31-42(43)48-8-2/h36-41H,7-35H2,1-6H3/t36-,37-,38-,39-,40-,41-/m1/s1
InChIKeyHWBAMCFYXZVACJ-XEFIRRCDSA-N
MW763.11 g/mol
LogP9.66
Rot. Bonds40

About ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate

ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate (PubChem CID 11072725) has the molecular formula C42H82O11 and a molecular weight of 763.11 g/mol. Its IUPAC name is ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate.

Molecular Properties

Compound Nameethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate
PubChem CID11072725
Molecular FormulaC42H82O11
Molecular Weight763.11 g/mol
Exact Mass762.59
IUPAC Nameethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CCC(=O)OCC)OCOC)OCOC)OCOC)O1
InChIInChI=1S/C42H82O11/c1-7-9-10-11-12-13-14-15-16-20-26-38(51-34-46-5)40-29-30-41(53-40)39(52-35-47-6)27-22-21-25-36(49-32-44-3)23-18-17-19-24-37(50-33-45-4)28-31-42(43)48-8-2/h36-41H,7-35H2,1-6H3/t36-,37-,38-,39-,40-,41-/m1/s1
InChIKeyHWBAMCFYXZVACJ-XEFIRRCDSA-N
XLogP9.66
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.11
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate?
The IUPAC name of ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate (CID 11072725) is ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate.
What is the SMILES notation for ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate?
The canonical SMILES for ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CCC(=O)OCC)OCOC)OCOC)OCOC)O1.
What is the InChIKey of ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate?
The InChIKey is HWBAMCFYXZVACJ-XEFIRRCDSA-N. The full InChI is InChI=1S/C42H82O11/c1-7-9-10-11-12-13-14-15-16-20-26-38(51-34-46-5)40-29-30-41(53-40)39(52-35-47-6)27-22-21-25-36(49-32-44-3)23-18-17-19-24-37(50-33-45-4)28-31-42(43)48-8-2/h36-41H,7-35H2,1-6H3/t36-,37-,38-,39-,40-,41-/m1/s1.
What are the key properties of ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate?
ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate has a molecular weight of 763.11 g/mol, XLogP of 9.66, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,10R,15R)-4,10,15-tris(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadecanoate is sourced from PubChem (CID 11072725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).