methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate

C49H92O13 — CID 10260118

IUPACmethyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate
SMILESCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC(C(=O)OC)C(O)[C@H](C)OC3CCCCO3)OCOC)OCOC)O2)O1
InChIInChI=1S/C49H92O13/c1-7-8-9-10-11-15-18-21-26-41(58-36-53-4)43-29-31-45(61-43)46-32-30-44(62-46)42(59-37-54-5)27-22-19-16-13-12-14-17-20-25-39(57-35-52-3)34-40(49(51)55-6)48(50)38(2)60-47-28-23-24-33-56-47/h38-48,50H,7-37H2,1-6H3/t38-,39+,40?,41-,42+,43+,44+,45+,46+,47?,48?/m0/s1
InChIKeyANTOZOXXFIZQMG-GKLAUXBZSA-N
MW889.26 g/mol
LogP9.95
Rot. Bonds39

About methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate

methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate (PubChem CID 10260118) has the molecular formula C49H92O13 and a molecular weight of 889.26 g/mol. Its IUPAC name is methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate.

Molecular Properties

Compound Namemethyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate
PubChem CID10260118
Molecular FormulaC49H92O13
Molecular Weight889.26 g/mol
Exact Mass888.65
IUPAC Namemethyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate
SMILESCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC(C(=O)OC)C(O)[C@H](C)OC3CCCCO3)OCOC)OCOC)O2)O1
InChIInChI=1S/C49H92O13/c1-7-8-9-10-11-15-18-21-26-41(58-36-53-4)43-29-31-45(61-43)46-32-30-44(62-46)42(59-37-54-5)27-22-19-16-13-12-14-17-20-25-39(57-35-52-3)34-40(49(51)55-6)48(50)38(2)60-47-28-23-24-33-56-47/h38-48,50H,7-37H2,1-6H3/t38-,39+,40?,41-,42+,43+,44+,45+,46+,47?,48?/m0/s1
InChIKeyANTOZOXXFIZQMG-GKLAUXBZSA-N
XLogP9.95
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.26
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate with MolForge

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Related Compounds

1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-methoxy-1,12-bis(methoxymethoxy)-15-oxopentadecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
CID 10581540
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
2-[1-(methoxymethoxy)undecyl]oxolane
CID 87669321
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
2-[(1R)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(2S)-oxiran-2-yl]oxolan-2-yl]propoxy]oxane
CID 10984492
ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
CID 11136304
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806

Frequently Asked Questions

What is the IUPAC name of methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate?
The IUPAC name of methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate (CID 10260118) is methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate.
What is the SMILES notation for methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate?
The canonical SMILES for methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate is CCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC(C(=O)OC)C(O)[C@H](C)OC3CCCCO3)OCOC)OCOC)O2)O1.
What is the InChIKey of methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate?
The InChIKey is ANTOZOXXFIZQMG-GKLAUXBZSA-N. The full InChI is InChI=1S/C49H92O13/c1-7-8-9-10-11-15-18-21-26-41(58-36-53-4)43-29-31-45(61-43)46-32-30-44(62-46)42(59-37-54-5)27-22-19-16-13-12-14-17-20-25-39(57-35-52-3)34-40(49(51)55-6)48(50)38(2)60-47-28-23-24-33-56-47/h38-48,50H,7-37H2,1-6H3/t38-,39+,40?,41-,42+,43+,44+,45+,46+,47?,48?/m0/s1.
What are the key properties of methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate?
methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate has a molecular weight of 889.26 g/mol, XLogP of 9.95, 39 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate is sourced from PubChem (CID 10260118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).