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

C21H40O4Si2 — CID 135014185

IUPACmethyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2C[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/C21H40O4Si2/c1-20(2,3)26(8,9)24-17-15-12-14(15)13-16(19(22)23-7)18(17)25-27(10,11)21(4,5)6/h13-15,17-18H,12H2,1-11H3/t14-,15-,17+,18+/m1/s1
InChIKeyZBYXMCUPPXMNGW-LMSBXDPUSA-N
MW412.72 g/mol
LogP5.52
Rot. Bonds5

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

methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 135014185) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID135014185
Molecular FormulaC21H40O4Si2
Molecular Weight412.72 g/mol
Exact Mass412.25
IUPAC Namemethyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2C[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/C21H40O4Si2/c1-20(2,3)26(8,9)24-17-15-12-14(15)13-16(19(22)23-7)18(17)25-27(10,11)21(4,5)6/h13-15,17-18H,12H2,1-11H3/t14-,15-,17+,18+/m1/s1
InChIKeyZBYXMCUPPXMNGW-LMSBXDPUSA-N
XLogP5.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 135014185) is methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@H]2C[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 (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is ZBYXMCUPPXMNGW-LMSBXDPUSA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-20(2,3)26(8,9)24-17-15-12-14(15)13-16(19(22)23-7)18(17)25-27(10,11)21(4,5)6/h13-15,17-18H,12H2,1-11H3/t14-,15-,17+,18+/m1/s1.
What are the key properties of methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 412.72 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]bicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 135014185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).