ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate

C40H74O10 — CID 11136304

IUPACethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CC#CC[C@H](O)CCCCC[C@H](CCC(=O)OCC)OCOC)OCOC)O1
InChIInChI=1S/C40H74O10/c1-6-8-9-10-11-12-13-14-15-19-25-36(48-32-44-4)38-28-29-39(50-38)37(49-33-45-5)26-21-20-23-34(41)22-17-16-18-24-35(47-31-43-3)27-30-40(42)46-7-2/h34-39,41H,6-19,22-33H2,1-5H3/t34-,35-,36-,37-,38-,39-/m1/s1
InChIKeyZPNWVPHNMKCTJW-JCUPRAGWSA-N
MW715.02 g/mol
LogP8.25
Rot. Bonds34

About ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate

ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate (PubChem CID 11136304) has the molecular formula C40H74O10 and a molecular weight of 715.02 g/mol. Its IUPAC name is ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate.

Molecular Properties

Compound Nameethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
PubChem CID11136304
Molecular FormulaC40H74O10
Molecular Weight715.02 g/mol
Exact Mass714.53
IUPAC Nameethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CC#CC[C@H](O)CCCCC[C@H](CCC(=O)OCC)OCOC)OCOC)O1
InChIInChI=1S/C40H74O10/c1-6-8-9-10-11-12-13-14-15-19-25-36(48-32-44-4)38-28-29-39(50-38)37(49-33-45-5)26-21-20-23-34(41)22-17-16-18-24-35(47-31-43-3)27-30-40(42)46-7-2/h34-39,41H,6-19,22-33H2,1-5H3/t34-,35-,36-,37-,38-,39-/m1/s1
InChIKeyZPNWVPHNMKCTJW-JCUPRAGWSA-N
XLogP8.25
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.02
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate with MolForge

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Related Compounds

ethyl (4S)-4-(methoxymethoxy)octadecanoate
CID 71567301
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
[(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
(2S)-4-[(2R,7R)-2-hydroxy-7-(methoxymethoxy)-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]hept-4-ynyl]-2-methyl-2H-furan-5-one
CID 11204680
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
CID 10006193
(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
(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10373426
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 10917907

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate?
The IUPAC name of 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) is ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate.
What is the SMILES notation for ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate?
The canonical SMILES for ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CC#CC[C@H](O)CCCCC[C@H](CCC(=O)OCC)OCOC)OCOC)O1.
What is the InChIKey of ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate?
The InChIKey is ZPNWVPHNMKCTJW-JCUPRAGWSA-N. The full InChI is InChI=1S/C40H74O10/c1-6-8-9-10-11-12-13-14-15-19-25-36(48-32-44-4)38-28-29-39(50-38)37(49-33-45-5)26-21-20-23-34(41)22-17-16-18-24-35(47-31-43-3)27-30-40(42)46-7-2/h34-39,41H,6-19,22-33H2,1-5H3/t34-,35-,36-,37-,38-,39-/m1/s1.
What are the key properties of ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate?
ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate has a molecular weight of 715.02 g/mol, XLogP of 8.25, 34 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate is sourced from PubChem (CID 11136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).