tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

C26H47NO4 — CID 11166505

IUPACtert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCCCCCCCCCC/C=C/[C@@H]1CC[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO4/c1-7-8-9-10-11-12-13-14-15-16-17-21-18-19-23-22(20-29-26(5,6)30-23)27(21)24(28)31-25(2,3)4/h16-17,21-23H,7-15,18-20H2,1-6H3/b17-16+/t21-,22-,23+/m1/s1
InChIKeyOZDLMLVRYCBQLO-VQMSTHNPSA-N
MW437.67 g/mol
LogP6.99
Rot. Bonds10

About tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (PubChem CID 11166505) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
PubChem CID11166505
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Nametert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCCCCCCCCCC/C=C/[C@@H]1CC[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO4/c1-7-8-9-10-11-12-13-14-15-16-17-21-18-19-23-22(20-29-26(5,6)30-23)27(21)24(28)31-25(2,3)4/h16-17,21-23H,7-15,18-20H2,1-6H3/b17-16+/t21-,22-,23+/m1/s1
InChIKeyOZDLMLVRYCBQLO-VQMSTHNPSA-N
XLogP6.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (CID 11166505) is tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is CCCCCCCCCC/C=C/[C@@H]1CC[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The InChIKey is OZDLMLVRYCBQLO-VQMSTHNPSA-N. The full InChI is InChI=1S/C26H47NO4/c1-7-8-9-10-11-12-13-14-15-16-17-21-18-19-23-22(20-29-26(5,6)30-23)27(21)24(28)31-25(2,3)4/h16-17,21-23H,7-15,18-20H2,1-6H3/b17-16+/t21-,22-,23+/m1/s1.
What are the key properties of tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate has a molecular weight of 437.67 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,6S,8aS)-6-[(E)-dodec-1-enyl]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11166505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).