5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]

C97H127NO9 — CID 163623172

IUPAC5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCC21CC1.CC(C)(C)c1cccc2c1OCC21CCC1.CC(C)(C)c1cccc2c1OCCC21CC1.CC(C)(C)c1cccc2c1OCCC21CCC1.CC(C)(C)c1coc2ccccc2c1=O.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C16H22O.2C15H20O.C14H18O.C13H19NO.C13H14O2.C11H14O2/c1-15(2,3)12-6-4-7-13-14(12)17-11-10-16(13)8-5-9-16;1-14(2,3)11-6-4-7-12-13(11)16-10-15(12)8-5-9-15;1-14(2,3)11-5-4-6-12-13(11)16-10-9-15(12)7-8-15;1-13(2,3)10-5-4-6-11-12(10)15-9-14(11)7-8-14;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-13(2,3)10-8-15-11-7-5-4-6-9(11)12(10)14;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4,6-7H,5,8-11H2,1-3H3;4,6-7H,5,8-10H2,1-3H3;4-6H,7-10H2,1-3H3;4-6H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;4-8H,1-3H3;4-6H,7H2,1-3H3
InChIKeyHPXBBPYEFIIVQB-UHFFFAOYSA-N
MW1451.08 g/mol
LogP23.81
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]

5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane] (PubChem CID 163623172) has the molecular formula C97H127NO9 and a molecular weight of 1451.08 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane].

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
PubChem CID163623172
Molecular FormulaC97H127NO9
Molecular Weight1451.08 g/mol
Exact Mass1449.95
IUPAC Name5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCC21CC1.CC(C)(C)c1cccc2c1OCC21CCC1.CC(C)(C)c1cccc2c1OCCC21CC1.CC(C)(C)c1cccc2c1OCCC21CCC1.CC(C)(C)c1coc2ccccc2c1=O.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C16H22O.2C15H20O.C14H18O.C13H19NO.C13H14O2.C11H14O2/c1-15(2,3)12-6-4-7-13-14(12)17-11-10-16(13)8-5-9-16;1-14(2,3)11-6-4-7-12-13(11)16-10-15(12)8-5-9-15;1-14(2,3)11-5-4-6-12-13(11)16-10-9-15(12)7-8-15;1-13(2,3)10-5-4-6-11-12(10)15-9-14(11)7-8-14;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-13(2,3)10-8-15-11-7-5-4-6-9(11)12(10)14;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4,6-7H,5,8-11H2,1-3H3;4,6-7H,5,8-10H2,1-3H3;4-6H,7-10H2,1-3H3;4-6H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;4-8H,1-3H3;4-6H,7H2,1-3H3
InChIKeyHPXBBPYEFIIVQB-UHFFFAOYSA-N
XLogP23.81
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001451.08
LogP ≤ 523.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane] (CID 163623172) is 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane].
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane] is CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCC21CC1.CC(C)(C)c1cccc2c1OCC21CCC1.CC(C)(C)c1cccc2c1OCCC21CC1.CC(C)(C)c1cccc2c1OCCC21CCC1.CC(C)(C)c1coc2ccccc2c1=O.CN1CCOc2c1cccc2C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]?
The InChIKey is HPXBBPYEFIIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O.2C15H20O.C14H18O.C13H19NO.C13H14O2.C11H14O2/c1-15(2,3)12-6-4-7-13-14(12)17-11-10-16(13)8-5-9-16;1-14(2,3)11-6-4-7-12-13(11)16-10-15(12)8-5-9-15;1-14(2,3)11-5-4-6-12-13(11)16-10-9-15(12)7-8-15;1-13(2,3)10-5-4-6-11-12(10)15-9-14(11)7-8-14;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-13(2,3)10-8-15-11-7-5-4-6-9(11)12(10)14;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4,6-7H,5,8-11H2,1-3H3;4,6-7H,5,8-10H2,1-3H3;4-6H,7-10H2,1-3H3;4-6H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;4-8H,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]?
5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane] has a molecular weight of 1451.08 g/mol, XLogP of 23.81, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane] is sourced from PubChem (CID 163623172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).