ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate

C29H36O3Si — CID 11590724

IUPACethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
SMILESCCOC(=O)C1[C@H]2CC3=C(CC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)C[C@@H]12
InChIInChI=1S/C29H36O3Si/c1-5-31-28(30)27-25-18-20-16-22(17-21(20)19-26(25)27)32-33(29(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25-27H,5,16-19H2,1-4H3/t22?,25-,26+,27?
InChIKeyJWCXGMCRTJVUQW-NORFSPMMSA-N
MW460.69 g/mol
LogP5.24
Rot. Bonds6

About ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate

ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate (PubChem CID 11590724) has the molecular formula C29H36O3Si and a molecular weight of 460.69 g/mol. Its IUPAC name is ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
PubChem CID11590724
Molecular FormulaC29H36O3Si
Molecular Weight460.69 g/mol
Exact Mass460.24
IUPAC Nameethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
SMILESCCOC(=O)C1[C@H]2CC3=C(CC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)C[C@@H]12
InChIInChI=1S/C29H36O3Si/c1-5-31-28(30)27-25-18-20-16-22(17-21(20)19-26(25)27)32-33(29(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25-27H,5,16-19H2,1-4H3/t22?,25-,26+,27?
InChIKeyJWCXGMCRTJVUQW-NORFSPMMSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 55.24
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 ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate?
The IUPAC name of ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate (CID 11590724) is ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate.
What is the SMILES notation for ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate?
The canonical SMILES for ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate is CCOC(=O)C1[C@H]2CC3=C(CC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)C[C@@H]12.
What is the InChIKey of ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate?
The InChIKey is JWCXGMCRTJVUQW-NORFSPMMSA-N. The full InChI is InChI=1S/C29H36O3Si/c1-5-31-28(30)27-25-18-20-16-22(17-21(20)19-26(25)27)32-33(29(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25-27H,5,16-19H2,1-4H3/t22?,25-,26+,27?.
What are the key properties of ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate?
ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate has a molecular weight of 460.69 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate is sourced from PubChem (CID 11590724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).