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

C20H38O5Si2 — CID 59512789

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

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

methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate (PubChem CID 59512789) has the molecular formula C20H38O5Si2 and a molecular weight of 414.69 g/mol. Its IUPAC name is methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
PubChem CID59512789
Molecular FormulaC20H38O5Si2
Molecular Weight414.69 g/mol
Exact Mass414.23
IUPAC Namemethyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
SMILESCOC(=O)[C@]12O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si2/c1-18(2,3)26(8,9)24-14-12-13-15-20(23-15,17(21)22-7)16(14)25-27(10,11)19(4,5)6/h12-16H,1-11H3/t14-,15-,16+,20-/m0/s1
InChIKeyDEBAQVKVINEIAL-MFCZKXCZSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl(dimethyl)silyl] 2-[(2S,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134930555
[tert-butyl(dimethyl)silyl] 2-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931472
[tert-butyl(dimethyl)silyl] 2-[(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931795
ethyl (1R,4R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-ene-1-carboxylate
CID 135017524
methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 146170196
methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate
CID 146170197
methyl (1S,2R,3R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 11304561
methyl (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 89892673
methyl (1S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 173742231
methyl (1R,2R,3S,6R)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 11151673
methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate
CID 11256754
methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 11324989

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate (CID 59512789) is methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate is COC(=O)[C@]12O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
The InChIKey is DEBAQVKVINEIAL-MFCZKXCZSA-N. The full InChI is InChI=1S/C20H38O5Si2/c1-18(2,3)26(8,9)24-14-12-13-15-20(23-15,17(21)22-7)16(14)25-27(10,11)19(4,5)6/h12-16H,1-11H3/t14-,15-,16+,20-/m0/s1.
What are the key properties of methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-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,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate is sourced from PubChem (CID 59512789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).