trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate

C15H30N2O3SSi2 — CID 91749598

IUPACtrimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate
SMILESC[Si](C)(C)OC(=O)CCC[C@@H]1SC[C@@H]2NC(O[Si](C)(C)C)=N[C@@H]21
InChIInChI=1S/C15H30N2O3SSi2/c1-22(2,3)19-13(18)9-7-8-12-14-11(10-21-12)16-15(17-14)20-23(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,16,17)/t11-,12-,14-/m0/s1
InChIKeyVRTYBBSNSFHHIZ-OBJOEFQTSA-N
MW374.66 g/mol
LogP3.20
Rot. Bonds6

About trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate

trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate (PubChem CID 91749598) has the molecular formula C15H30N2O3SSi2 and a molecular weight of 374.66 g/mol. Its IUPAC name is trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate.

Molecular Properties

Compound Nametrimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate
PubChem CID91749598
Molecular FormulaC15H30N2O3SSi2
Molecular Weight374.66 g/mol
Exact Mass374.15
IUPAC Nametrimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate
SMILESC[Si](C)(C)OC(=O)CCC[C@@H]1SC[C@@H]2NC(O[Si](C)(C)C)=N[C@@H]21
InChIInChI=1S/C15H30N2O3SSi2/c1-22(2,3)19-13(18)9-7-8-12-14-11(10-21-12)16-15(17-14)20-23(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,16,17)/t11-,12-,14-/m0/s1
InChIKeyVRTYBBSNSFHHIZ-OBJOEFQTSA-N
XLogP3.20
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate?
The IUPAC name of trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate (CID 91749598) is trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate.
What is the SMILES notation for trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate?
The canonical SMILES for trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate is C[Si](C)(C)OC(=O)CCC[C@@H]1SC[C@@H]2NC(O[Si](C)(C)C)=N[C@@H]21.
What is the InChIKey of trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate?
The InChIKey is VRTYBBSNSFHHIZ-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H30N2O3SSi2/c1-22(2,3)19-13(18)9-7-8-12-14-11(10-21-12)16-15(17-14)20-23(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,16,17)/t11-,12-,14-/m0/s1.
What are the key properties of trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate?
trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate has a molecular weight of 374.66 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate is sourced from PubChem (CID 91749598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).