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

C16H22O4 — CID 20686328

IUPACtert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C16H22O4/c1-15(2,3)20-14(17)16(4)7-10-11-8-5-6-9(18-8)12(11)13(16)19-10/h5-6,8-13H,7H2,1-4H3
InChIKeyGMXYUQGDUFGONA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.08
Rot. Bonds1

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

tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20686328) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20686328
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nametert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C16H22O4/c1-15(2,3)20-14(17)16(4)7-10-11-8-5-6-9(18-8)12(11)13(16)19-10/h5-6,8-13H,7H2,1-4H3
InChIKeyGMXYUQGDUFGONA-UHFFFAOYSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,6R,10S,12R,14R,16R,18S)-16-(2-methoxy-5-oxo-2H-furan-4-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadec-3-en-7-one
CID 137639941
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
(3S,3aS,6R,7R,7aR)-Menthyl-1,6,7,7a-tetrahydro-3-(1,1-dimethylethyl)-1-oxo-3H-3a,6-epoxyisobenzofuran-7-carboxylate
CID 11108279
(3aS,6R,7R,7aR)-Menthyl 1,6,7,7a-tetrahydro-3,3-dimethyl-1-oxo-3a,6-epoxyisobenzofuran-7-carboxylate
CID 139055447
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-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20686328) is tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1(C)CC2OC1C1C3C=CC(O3)C21.
What is the InChIKey of tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is GMXYUQGDUFGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,3)20-14(17)16(4)7-10-11-8-5-6-9(18-8)12(11)13(16)19-10/h5-6,8-13H,7H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20686328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).