tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C15H20O4 — CID 20686356

IUPACtert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(16)7-6-10-11-8-4-5-9(17-8)12(11)13(7)18-10/h4-5,7-13H,6H2,1-3H3
InChIKeyNYOFJLLMOYQXJU-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20686356) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20686356
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(16)7-6-10-11-8-4-5-9(17-8)12(11)13(7)18-10/h4-5,7-13H,6H2,1-3H3
InChIKeyNYOFJLLMOYQXJU-UHFFFAOYSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

4-(Trifluoromethyl)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231086
4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231092
(3aS,6R,7R,7aR)-Menthyl 1,6,7,7a-tetrahydro-3,3-dimethyl-1-oxo-3a,6-epoxyisobenzofuran-7-carboxylate
CID 139055447
(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one
CID 164674822
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686278
3-Hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686279
2-Hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686280
11,14,15-Trioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686293
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686295
4-Methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686327
Tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686328
5-[(2-Methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20686356) is tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1CC2OC1C1C3C=CC(O3)C21.
What is the InChIKey of tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is NYOFJLLMOYQXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,3)19-14(16)7-6-10-11-8-4-5-9(17-8)12(11)13(7)18-10/h4-5,7-13H,6H2,1-3H3.
What are the key properties of tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20686356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).