methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate

C25H42O8 — CID 11363404

IUPACmethyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCC(=O)O[C@H](C/C=C/C(=O)OC)[C@@H](CCCCCC)OCOC
InChIInChI=1S/C25H42O8/c1-7-9-10-11-13-20(30-18-28-5)21(14-12-15-23(26)29-6)31-24(27)17-16-22-19(8-2)32-25(3,4)33-22/h8,12,15,19-22H,2,7,9-11,13-14,16-18H2,1,3-6H3/b15-12+/t19-,20+,21+,22-/m0/s1
InChIKeyNIBNIKWCHUINCW-CITBOHMRSA-N
MW470.60 g/mol
LogP4.46
Rot. Bonds17

About methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate

methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate (PubChem CID 11363404) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate
PubChem CID11363404
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Namemethyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCC(=O)O[C@H](C/C=C/C(=O)OC)[C@@H](CCCCCC)OCOC
InChIInChI=1S/C25H42O8/c1-7-9-10-11-13-20(30-18-28-5)21(14-12-15-23(26)29-6)31-24(27)17-16-22-19(8-2)32-25(3,4)33-22/h8,12,15,19-22H,2,7,9-11,13-14,16-18H2,1,3-6H3/b15-12+/t19-,20+,21+,22-/m0/s1
InChIKeyNIBNIKWCHUINCW-CITBOHMRSA-N
XLogP4.46
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate with MolForge

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Related Compounds

[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate
CID 44584692
[(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate
CID 44584694
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11211807
[(4S,5S)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11338910
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
methyl (3aS,7R,7aR)-7-(methoxymethoxy)spiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 12158790
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate
CID 134846759
[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate
CID 134847024

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate?
The IUPAC name of methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate (CID 11363404) is methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate.
What is the SMILES notation for methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate?
The canonical SMILES for methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate is C=C[C@@H]1OC(C)(C)O[C@H]1CCC(=O)O[C@H](C/C=C/C(=O)OC)[C@@H](CCCCCC)OCOC.
What is the InChIKey of methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate?
The InChIKey is NIBNIKWCHUINCW-CITBOHMRSA-N. The full InChI is InChI=1S/C25H42O8/c1-7-9-10-11-13-20(30-18-28-5)21(14-12-15-23(26)29-6)31-24(27)17-16-22-19(8-2)32-25(3,4)33-22/h8,12,15,19-22H,2,7,9-11,13-14,16-18H2,1,3-6H3/b15-12+/t19-,20+,21+,22-/m0/s1.
What are the key properties of methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate?
methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate has a molecular weight of 470.60 g/mol, XLogP of 4.46, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate is sourced from PubChem (CID 11363404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).