12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate

C24H39NO5Si — CID 102381975

IUPAC12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]23CCCCC2=C[C@H]1N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5Si/c1-22(2,3)29-21(27)25-17-14-16-12-10-11-13-24(16,25)15-18(19(17)20(26)28-7)30-31(8,9)23(4,5)6/h14,17H,10-13,15H2,1-9H3/t17-,24+/m1/s1
InChIKeyQANKGFHTRVSANG-OSPHWJPCSA-N
MW449.66 g/mol
LogP5.70
Rot. Bonds3

About 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate

12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate (PubChem CID 102381975) has the molecular formula C24H39NO5Si and a molecular weight of 449.66 g/mol. Its IUPAC name is 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate.

Molecular Properties

Compound Name12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate
PubChem CID102381975
Molecular FormulaC24H39NO5Si
Molecular Weight449.66 g/mol
Exact Mass449.26
IUPAC Name12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]23CCCCC2=C[C@H]1N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5Si/c1-22(2,3)29-21(27)25-17-14-16-12-10-11-13-24(16,25)15-18(19(17)20(26)28-7)30-31(8,9)23(4,5)6/h14,17H,10-13,15H2,1-9H3/t17-,24+/m1/s1
InChIKeyQANKGFHTRVSANG-OSPHWJPCSA-N
XLogP5.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate?
The IUPAC name of 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate (CID 102381975) is 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate.
What is the SMILES notation for 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate?
The canonical SMILES for 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]23CCCCC2=C[C@H]1N3C(=O)OC(C)(C)C.
What is the InChIKey of 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate?
The InChIKey is QANKGFHTRVSANG-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H39NO5Si/c1-22(2,3)29-21(27)25-17-14-16-12-10-11-13-24(16,25)15-18(19(17)20(26)28-7)30-31(8,9)23(4,5)6/h14,17H,10-13,15H2,1-9H3/t17-,24+/m1/s1.
What are the key properties of 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate?
12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate has a molecular weight of 449.66 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-tert-butyl 9-O-methyl (1S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,9-diene-9,12-dicarboxylate is sourced from PubChem (CID 102381975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).