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

C48H90O14 — CID 10581540

IUPACmethyl (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
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CCC(=O)OC)OCOC)OCOC)O2)O1)CCC(=O)OC
InChIInChI=1S/C48H90O14/c1-51-35-57-39(27-33-47(49)55-5)23-19-15-11-7-9-13-17-21-25-41(59-37-53-3)43-29-31-45(61-43)46-32-30-44(62-46)42(60-38-54-4)26-22-18-14-10-8-12-16-20-24-40(58-36-52-2)28-34-48(50)56-6/h39-46H,7-38H2,1-6H3/t39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyGNABPRIOYQNTBD-KFWUEBFZSA-N
MW891.23 g/mol
LogP9.75
Rot. Bonds43

About 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

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 (PubChem CID 10581540) has the molecular formula C48H90O14 and a molecular weight of 891.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10581540
Molecular FormulaC48H90O14
Molecular Weight891.23 g/mol
Exact Mass890.63
IUPAC Namemethyl (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
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CCC(=O)OC)OCOC)OCOC)O2)O1)CCC(=O)OC
InChIInChI=1S/C48H90O14/c1-51-35-57-39(27-33-47(49)55-5)23-19-15-11-7-9-13-17-21-25-41(59-37-53-3)43-29-31-45(61-43)46-32-30-44(62-46)42(60-38-54-4)26-22-18-14-10-8-12-16-20-24-40(58-36-52-2)28-34-48(50)56-6/h39-46H,7-38H2,1-6H3/t39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyGNABPRIOYQNTBD-KFWUEBFZSA-N
XLogP9.75
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.23
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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)-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 with MolForge

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Related Compounds

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
(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
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate
CID 11650555
(2R)-2-[(2R,5R)-5-[(2R,5R)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)ethanol
CID 11858859
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
(6R)-6-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-6-(2-trimethylsilylethoxymethoxy)hexan-1-ol
CID 10605526
ethyl (4S)-4-(methoxymethoxy)octadecanoate
CID 71567301
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-7-iodohept-6-enoxy]methoxy]ethyl-trimethylsilane
CID 10581746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@H](CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CCC(=O)OC)OCOC)OCOC)O2)O1)CCC(=O)OC.
What is the InChIKey of 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?
The InChIKey is GNABPRIOYQNTBD-KFWUEBFZSA-N. The full InChI is InChI=1S/C48H90O14/c1-51-35-57-39(27-33-47(49)55-5)23-19-15-11-7-9-13-17-21-25-41(59-37-53-3)43-29-31-45(61-43)46-32-30-44(62-46)42(60-38-54-4)26-22-18-14-10-8-12-16-20-24-40(58-36-52-2)28-34-48(50)56-6/h39-46H,7-38H2,1-6H3/t39-,40-,41-,42-,43-,44-,45-,46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 891.23 g/mol, XLogP of 9.75, 43 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10581540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).