dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate

C26H41BrO7Si — CID 10650771

IUPACdimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate
SMILESC=CC1(O[Si](C)(C)C(C)(C)C)CC1(C(=O)OC)C(Br)C(=C)CC(C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C26H41BrO7Si/c1-12-14-15-24(20(28)31-7,21(29)32-8)16-18(3)19(27)26(22(30)33-9)17-25(26,13-2)34-35(10,11)23(4,5)6/h12-14,19H,2-3,15-17H2,1,4-11H3/b14-12+
InChIKeyJRMRWQVWHYUXFV-WYMLVPIESA-N
MW573.60 g/mol
LogP5.50
Rot. Bonds12

About dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate

dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate (PubChem CID 10650771) has the molecular formula C26H41BrO7Si and a molecular weight of 573.60 g/mol. Its IUPAC name is dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate
PubChem CID10650771
Molecular FormulaC26H41BrO7Si
Molecular Weight573.60 g/mol
Exact Mass572.18
IUPAC Namedimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate
SMILESC=CC1(O[Si](C)(C)C(C)(C)C)CC1(C(=O)OC)C(Br)C(=C)CC(C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C26H41BrO7Si/c1-12-14-15-24(20(28)31-7,21(29)32-8)16-18(3)19(27)26(22(30)33-9)17-25(26,13-2)34-35(10,11)23(4,5)6/h12-14,19H,2-3,15-17H2,1,4-11H3/b14-12+
InChIKeyJRMRWQVWHYUXFV-WYMLVPIESA-N
XLogP5.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate (CID 10650771) is dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate is C=CC1(O[Si](C)(C)C(C)(C)C)CC1(C(=O)OC)C(Br)C(=C)CC(C/C=C/C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate?
The InChIKey is JRMRWQVWHYUXFV-WYMLVPIESA-N. The full InChI is InChI=1S/C26H41BrO7Si/c1-12-14-15-24(20(28)31-7,21(29)32-8)16-18(3)19(27)26(22(30)33-9)17-25(26,13-2)34-35(10,11)23(4,5)6/h12-14,19H,2-3,15-17H2,1,4-11H3/b14-12+.
What are the key properties of dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate?
dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate has a molecular weight of 573.60 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[bromo-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]methyl]prop-2-enyl]-2-[(E)-but-2-enyl]propanedioate is sourced from PubChem (CID 10650771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).