5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one

C60H76F2O10 — CID 158731981

IUPAC5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O2.C13H16O2.C12H16O2.C11H12F2O2.C11H14O2/c1-13(2,3)10-5-6-11-12(9-10)15-8-4-7-14-11;1-13(2,3)9-4-5-12-10(8-9)11(14)6-7-15-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h5-6,9H,4,7-8H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3
InChIKeyILFAXKRRYKGSTB-UHFFFAOYSA-N
MW995.25 g/mol
LogP14.87
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one

5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one (PubChem CID 158731981) has the molecular formula C60H76F2O10 and a molecular weight of 995.25 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one
PubChem CID158731981
Molecular FormulaC60H76F2O10
Molecular Weight995.25 g/mol
Exact Mass994.54
IUPAC Name5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O2.C13H16O2.C12H16O2.C11H12F2O2.C11H14O2/c1-13(2,3)10-5-6-11-12(9-10)15-8-4-7-14-11;1-13(2,3)9-4-5-12-10(8-9)11(14)6-7-15-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h5-6,9H,4,7-8H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3
InChIKeyILFAXKRRYKGSTB-UHFFFAOYSA-N
XLogP14.87
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.25
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one (CID 158731981) is 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one is CC(C)(C)c1ccc2c(c1)C(=O)CCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one?
The InChIKey is ILFAXKRRYKGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C13H16O2.C12H16O2.C11H12F2O2.C11H14O2/c1-13(2,3)10-5-6-11-12(9-10)15-8-4-7-14-11;1-13(2,3)9-4-5-12-10(8-9)11(14)6-7-15-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h5-6,9H,4,7-8H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one?
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one has a molecular weight of 995.25 g/mol, XLogP of 14.87, 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;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 158731981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).