methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C20H38O5Si2 — CID 11080193

IUPACmethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si2/c1-19(2,3)26(8,9)24-15-13(18(21)22-7)12-14-16(23-14)17(15)25-27(10,11)20(4,5)6/h12,14-17H,1-11H3/t14-,15+,16-,17-/m0/s1
InChIKeyFTYZPPCTOJQIDM-YVSFHVDLSA-N
MW414.69 g/mol
LogP4.65
Rot. Bonds5

About methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 11080193) has the molecular formula C20H38O5Si2 and a molecular weight of 414.69 g/mol. Its IUPAC name is methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID11080193
Molecular FormulaC20H38O5Si2
Molecular Weight414.69 g/mol
Exact Mass414.23
IUPAC Namemethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si2/c1-19(2,3)26(8,9)24-15-13(18(21)22-7)12-14-16(23-14)17(15)25-27(10,11)20(4,5)6/h12,14-17H,1-11H3/t14-,15+,16-,17-/m0/s1
InChIKeyFTYZPPCTOJQIDM-YVSFHVDLSA-N
XLogP4.65
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
Trimethylsilyl 3,4,5-tris(trimethylsilyloxy)cyclohexene-1-carboxylate
CID 609197
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10903993
methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
CID 15929293
methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 146169282
methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate
CID 11419081
methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate
CID 11440178
Dvgfkccktasrie-mgpqqgthsa-
CID 21724844
3alpha,4alpha,5beta-Tri(trimethylsilyloxy)-1-cyclohexene-1-carboxylic acid trimethylsilyl ester
CID 101618137
methyl (3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10521276

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 11080193) is methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is FTYZPPCTOJQIDM-YVSFHVDLSA-N. The full InChI is InChI=1S/C20H38O5Si2/c1-19(2,3)26(8,9)24-15-13(18(21)22-7)12-14-16(23-14)17(15)25-27(10,11)20(4,5)6/h12,14-17H,1-11H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 414.69 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 11080193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).