methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate

C19H34O4Si — CID 11256754

IUPACmethyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OC)O[C@H]1/C=C/CCCCC
InChIInChI=1S/C19H34O4Si/c1-9-10-11-12-13-14-16-19(22-16,17(20)21-6)15(2)23-24(7,8)18(3,4)5/h13-14,16H,2,9-12H2,1,3-8H3/b14-13+/t16-,19-/m0/s1
InChIKeyYHRVIFVVJDSADC-NGIKDWRJSA-N
MW354.56 g/mol
LogP4.97
Rot. Bonds9

About methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate

methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate (PubChem CID 11256754) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate
PubChem CID11256754
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OC)O[C@H]1/C=C/CCCCC
InChIInChI=1S/C19H34O4Si/c1-9-10-11-12-13-14-16-19(22-16,17(20)21-6)15(2)23-24(7,8)18(3,4)5/h13-14,16H,2,9-12H2,1,3-8H3/b14-13+/t16-,19-/m0/s1
InChIKeyYHRVIFVVJDSADC-NGIKDWRJSA-N
XLogP4.97
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-5-carboxylate
CID 135029959
methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate
CID 135029962
[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 138975804
methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate
CID 146170195
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,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 59512789
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
(4S,15R,16E)-15-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,19-dioxabicyclo[16.1.0]nonadec-16-en-2-one
CID 21769627
methyl (2R)-2-[(2R,3S,6S)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-6-yl]propanoate
CID 101224552

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate (CID 11256754) is methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate is C=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OC)O[C@H]1/C=C/CCCCC.
What is the InChIKey of methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate?
The InChIKey is YHRVIFVVJDSADC-NGIKDWRJSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-9-10-11-12-13-14-16-19(22-16,17(20)21-6)15(2)23-24(7,8)18(3,4)5/h13-14,16H,2,9-12H2,1,3-8H3/b14-13+/t16-,19-/m0/s1.
What are the key properties of methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate?
methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 11256754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).