tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C17H24O3 — CID 139892607

IUPACtert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(O)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O3/c1-17(2,3)20-16(19)14-10-7-11(15(14)18)13-9-5-4-8(6-9)12(10)13/h4-5,8-15,18H,6-7H2,1-3H3
InChIKeyMURBOPBUFMOKQB-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139892607) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139892607
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nametert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(O)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O3/c1-17(2,3)20-16(19)14-10-7-11(15(14)18)13-9-5-4-8(6-9)12(10)13/h4-5,8-15,18H,6-7H2,1-3H3
InChIKeyMURBOPBUFMOKQB-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892609
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
15-O-tert-butyl 16-O-methyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15,16-dicarboxylate
CID 139828982
methyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139797199
tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139828848
methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate
CID 139797081
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139796943
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol
CID 139797029
bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 176874445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139892607) is tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1C(O)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is MURBOPBUFMOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-17(2,3)20-16(19)14-10-7-11(15(14)18)13-9-5-4-8(6-9)12(10)13/h4-5,8-15,18H,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139892607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).