dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate

C22H36O7Si — CID 10950262

IUPACdimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate
SMILESC=C[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C22H36O7Si/c1-10-22(29-30(8,9)20(2,3)4)15-21(22,19(25)28-7)14-12-11-13-16(17(23)26-5)18(24)27-6/h10-12,16H,1,13-15H2,2-9H3/b12-11+/t21-,22+/m1/s1
InChIKeyZISIKJHZSLKSGZ-LVIAPQIJSA-N
MW440.61 g/mol
LogP3.79
Rot. Bonds10

About dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate

dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate (PubChem CID 10950262) has the molecular formula C22H36O7Si and a molecular weight of 440.61 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate
PubChem CID10950262
Molecular FormulaC22H36O7Si
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Namedimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate
SMILESC=C[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C22H36O7Si/c1-10-22(29-30(8,9)20(2,3)4)15-21(22,19(25)28-7)14-12-11-13-16(17(23)26-5)18(24)27-6/h10-12,16H,1,13-15H2,2-9H3/b12-11+/t21-,22+/m1/s1
InChIKeyZISIKJHZSLKSGZ-LVIAPQIJSA-N
XLogP3.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate
CID 15362855
dimethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143484
cis-methyl (1R,2S)-2-ethenyl-1-[(2E)-3-methylpenta-2,4-dienyl]-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 134874786
cis-methyl (1R,2S)-1-[(2E)-3-methylpenta-2,4-dienyl]-2-prop-1-en-2-yl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 134874787
dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate
CID 134874918
cis-methyl (1R,2S)-2-ethenyl-1-[(2E)-penta-2,4-dienyl]-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 134875046
cis-methyl (1R,2S)-1-[(2E)-penta-2,4-dienyl]-2-prop-1-en-2-yl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 134875067
1-O'-tert-butyl 1-O-methyl (1R,6S)-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1,1-dicarboxylate
CID 134979931
dimethyl 2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]cyclopropane-1,1-dicarboxylate
CID 135028469
tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate
CID 135031905
dimethyl 2-[(E)-3-trimethylsilylprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 135042043
trans-tert-butyl (1R,2R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-hex-1-enyl]cyclopropane-1-carboxylate
CID 10523079

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate (CID 10950262) is dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate is C=C[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
The InChIKey is ZISIKJHZSLKSGZ-LVIAPQIJSA-N. The full InChI is InChI=1S/C22H36O7Si/c1-10-22(29-30(8,9)20(2,3)4)15-21(22,19(25)28-7)14-12-11-13-16(17(23)26-5)18(24)27-6/h10-12,16H,1,13-15H2,2-9H3/b12-11+/t21-,22+/m1/s1.
What are the key properties of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate has a molecular weight of 440.61 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate is sourced from PubChem (CID 10950262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).