ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate

C18H32O4Si — CID 134865245

IUPACethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate
SMILESCCOC(=O)[C@H]1CC=C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]12
InChIInChI=1S/C18H32O4Si/c1-8-20-16(19)13-10-9-11-15-14(13)12-21-23(22-15,17(2,3)4)18(5,6)7/h9,11,13-15H,8,10,12H2,1-7H3/t13-,14+,15+/m0/s1
InChIKeyMOCNLHIKBAFVMC-RRFJBIMHSA-N
MW340.54 g/mol
LogP4.20
Rot. Bonds2

About ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate

ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate (PubChem CID 134865245) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate
PubChem CID134865245
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Nameethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate
SMILESCCOC(=O)[C@H]1CC=C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]12
InChIInChI=1S/C18H32O4Si/c1-8-20-16(19)13-10-9-11-15-14(13)12-21-23(22-15,17(2,3)4)18(5,6)7/h9,11,13-15H,8,10,12H2,1-7H3/t13-,14+,15+/m0/s1
InChIKeyMOCNLHIKBAFVMC-RRFJBIMHSA-N
XLogP4.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 154722300
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CID 135015935
6-[3-[[[Butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxypropoxycarbonyl]cyclohex-3-ene-1-carboxylate
CID 58113131
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CID 58681978
methyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 91568913
methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-ene-1-carboxylate
CID 171461762
methyl (1R)-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-ene-1-carboxylate
CID 173718875
diethyl (1R,2S)-3-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
CID 10757668
[(2S)-pent-4-en-2-yl] 2-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate
CID 101763050

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate?
The IUPAC name of ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate (CID 134865245) is ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate.
What is the SMILES notation for ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate?
The canonical SMILES for ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate is CCOC(=O)[C@H]1CC=C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]12.
What is the InChIKey of ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate?
The InChIKey is MOCNLHIKBAFVMC-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-8-20-16(19)13-10-9-11-15-14(13)12-21-23(22-15,17(2,3)4)18(5,6)7/h9,11,13-15H,8,10,12H2,1-7H3/t13-,14+,15+/m0/s1.
What are the key properties of ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate?
ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5S,8aR)-2,2-ditert-butyl-4a,5,6,8a-tetrahydro-4H-1,3,2-benzodioxasiline-5-carboxylate is sourced from PubChem (CID 134865245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).