ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate

C27H48O8 — CID 102066213

IUPACethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](OCOC)[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCC[C@H](C)OC(C)=O
InChIInChI=1S/C27H48O8/c1-7-31-25(29)19-18-23(32-20-30-6)26-24(34-27(4,5)35-26)17-15-13-11-9-8-10-12-14-16-21(2)33-22(3)28/h18-19,21,23-24,26H,7-17,20H2,1-6H3/b19-18+/t21-,23+,24+,26+/m0/s1
InChIKeyPZTPHMWPHBAENJ-AVNRLBGZSA-N
MW500.67 g/mol
LogP5.47
Rot. Bonds19

About ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate

ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate (PubChem CID 102066213) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate
PubChem CID102066213
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Nameethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](OCOC)[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCC[C@H](C)OC(C)=O
InChIInChI=1S/C27H48O8/c1-7-31-25(29)19-18-23(32-20-30-6)26-24(34-27(4,5)35-26)17-15-13-11-9-8-10-12-14-16-21(2)33-22(3)28/h18-19,21,23-24,26H,7-17,20H2,1-6H3/b19-18+/t21-,23+,24+,26+/m0/s1
InChIKeyPZTPHMWPHBAENJ-AVNRLBGZSA-N
XLogP5.47
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate with MolForge

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Related Compounds

[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate
CID 134858907
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
ethyl (E,4R)-4-(methoxymethoxy)non-2-enoate
CID 14737920
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
CID 134858909
ethyl (E)-5-acetyloxy-4-methylhept-2-enoate
CID 14101659
pentacosan-2-yl acetate
CID 173416941
[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91513318
ethyl (E,4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoate
CID 123856196
ethyl (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoate
CID 123555180
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate (CID 102066213) is ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate is CCOC(=O)/C=C/[C@@H](OCOC)[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCC[C@H](C)OC(C)=O.
What is the InChIKey of ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate?
The InChIKey is PZTPHMWPHBAENJ-AVNRLBGZSA-N. The full InChI is InChI=1S/C27H48O8/c1-7-31-25(29)19-18-23(32-20-30-6)26-24(34-27(4,5)35-26)17-15-13-11-9-8-10-12-14-16-21(2)33-22(3)28/h18-19,21,23-24,26H,7-17,20H2,1-6H3/b19-18+/t21-,23+,24+,26+/m0/s1.
What are the key properties of ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate?
ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate has a molecular weight of 500.67 g/mol, XLogP of 5.47, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(4S,5R)-5-[(11S)-11-acetyloxydodecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)but-2-enoate is sourced from PubChem (CID 102066213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).