methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate

C18H30O3Si — CID 134872954

IUPACmethyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1[C@H]2C=C(C)C
InChIInChI=1S/C18H30O3Si/c1-12(2)11-14-13-9-10-15(18(13,14)16(19)20-6)21-22(7,8)17(3,4)5/h10-11,13-14H,9H2,1-8H3/t13-,14-,18+/m1/s1
InChIKeyUNSDQBODMYKBNI-LBTNJELSSA-N
MW322.52 g/mol
LogP4.67
Rot. Bonds4

About methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate

methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate (PubChem CID 134872954) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate
PubChem CID134872954
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Namemethyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1[C@H]2C=C(C)C
InChIInChI=1S/C18H30O3Si/c1-12(2)11-14-13-9-10-15(18(13,14)16(19)20-6)21-22(7,8)17(3,4)5/h10-11,13-14H,9H2,1-8H3/t13-,14-,18+/m1/s1
InChIKeyUNSDQBODMYKBNI-LBTNJELSSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate (CID 134872954) is methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate is COC(=O)[C@@]12C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]1[C@H]2C=C(C)C.
What is the InChIKey of methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate?
The InChIKey is UNSDQBODMYKBNI-LBTNJELSSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-12(2)11-14-13-9-10-15(18(13,14)16(19)20-6)21-22(7,8)17(3,4)5/h10-11,13-14H,9H2,1-8H3/t13-,14-,18+/m1/s1.
What are the key properties of methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate?
methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate has a molecular weight of 322.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylprop-1-enyl)bicyclo[3.1.0]hex-2-ene-1-carboxylate is sourced from PubChem (CID 134872954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).