ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate

C25H32O3Si — CID 162416597

IUPACethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C25H32O3Si/c1-5-27-24(26)23-21-16-18(17-22(21)23)28-29(25(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-23H,5,16-17H2,1-4H3/t18?,21-,22+,23?
InChIKeyOIBJHECXQZOIEI-FKANHJMESA-N
MW408.61 g/mol
LogP4.15
Rot. Bonds6

About ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 162416597) has the molecular formula C25H32O3Si and a molecular weight of 408.61 g/mol. Its IUPAC name is ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate
PubChem CID162416597
Molecular FormulaC25H32O3Si
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Nameethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C25H32O3Si/c1-5-27-24(26)23-21-16-18(17-22(21)23)28-29(25(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-23H,5,16-17H2,1-4H3/t18?,21-,22+,23?
InChIKeyOIBJHECXQZOIEI-FKANHJMESA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate (CID 162416597) is ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]12.
What is the InChIKey of ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is OIBJHECXQZOIEI-FKANHJMESA-N. The full InChI is InChI=1S/C25H32O3Si/c1-5-27-24(26)23-21-16-18(17-22(21)23)28-29(25(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-23H,5,16-17H2,1-4H3/t18?,21-,22+,23?.
What are the key properties of ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 408.61 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-3-[tert-butyl(diphenyl)silyl]oxybicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 162416597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).