methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate

C19H26O6Si — CID 11463077

IUPACmethyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OC)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26O6Si/c1-12(25-26(6,7)18(2,3)4)19(17(20)21-5)16(24-19)13-8-9-14-15(10-13)23-11-22-14/h8-10,16H,1,11H2,2-7H3/t16-,19-/m0/s1
InChIKeyZHCZWLSHJWHQTJ-LPHOPBHVSA-N
MW378.50 g/mol
LogP3.93
Rot. Bonds5

About methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate

methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate (PubChem CID 11463077) has the molecular formula C19H26O6Si and a molecular weight of 378.50 g/mol. Its IUPAC name is methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate
PubChem CID11463077
Molecular FormulaC19H26O6Si
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Namemethyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OC)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26O6Si/c1-12(25-26(6,7)18(2,3)4)19(17(20)21-5)16(24-19)13-8-9-14-15(10-13)23-11-22-14/h8-10,16H,1,11H2,2-7H3/t16-,19-/m0/s1
InChIKeyZHCZWLSHJWHQTJ-LPHOPBHVSA-N
XLogP3.93
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197
methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate
CID 25052868
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
CID 72695980
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate
CID 11988726
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53474899

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate (CID 11463077) is methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate is C=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OC)O[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate?
The InChIKey is ZHCZWLSHJWHQTJ-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H26O6Si/c1-12(25-26(6,7)18(2,3)4)19(17(20)21-5)16(24-19)13-8-9-14-15(10-13)23-11-22-14/h8-10,16H,1,11H2,2-7H3/t16-,19-/m0/s1.
What are the key properties of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate?
methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate is sourced from PubChem (CID 11463077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).