4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine

C48H64O9 — CID 157215467

IUPAC4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1cccc2c1OCO2.COc1cc(C(C)(C)C)cc2c1OCO2.Cc1cc(C(C)(C)C)cc2c1OCCO2.Cc1cc(C(C)(C)C)cc2c1OCO2
InChIInChI=1S/C13H18O2.C12H16O3.C12H16O2.C11H14O2/c1-9-7-10(13(2,3)4)8-11-12(9)15-6-5-14-11;1-12(2,3)8-5-9(13-4)11-10(6-8)14-7-15-11;1-8-5-9(12(2,3)4)6-10-11(8)14-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h7-8H,5-6H2,1-4H3;5-6H,7H2,1-4H3;5-6H,7H2,1-4H3;4-6H,7H2,1-3H3
InChIKeyASJAIPLCKGXKOZ-UHFFFAOYSA-N
MW785.03 g/mol
LogP11.52
Rot. Bonds1

About 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine

4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 157215467) has the molecular formula C48H64O9 and a molecular weight of 785.03 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID157215467
Molecular FormulaC48H64O9
Molecular Weight785.03 g/mol
Exact Mass784.46
IUPAC Name4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1cccc2c1OCO2.COc1cc(C(C)(C)C)cc2c1OCO2.Cc1cc(C(C)(C)C)cc2c1OCCO2.Cc1cc(C(C)(C)C)cc2c1OCO2
InChIInChI=1S/C13H18O2.C12H16O3.C12H16O2.C11H14O2/c1-9-7-10(13(2,3)4)8-11-12(9)15-6-5-14-11;1-12(2,3)8-5-9(13-4)11-10(6-8)14-7-15-11;1-8-5-9(12(2,3)4)6-10-11(8)14-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h7-8H,5-6H2,1-4H3;5-6H,7H2,1-4H3;5-6H,7H2,1-4H3;4-6H,7H2,1-3H3
InChIKeyASJAIPLCKGXKOZ-UHFFFAOYSA-N
XLogP11.52
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.03
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine
CID 156737877
4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate
CID 157180523
4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
CID 159156326
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole
CID 67836872
4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
CID 83693436
2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
CID 83830382
2-(1,3-benzodioxol-4-yl)-2-methylpropanal
CID 83685028
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63018528
5-tert-butyl-2-[2-(3-methoxyphenyl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine
CID 130311438
ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 178084846
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine (CID 157215467) is 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine is CC(C)(C)c1cccc2c1OCO2.COc1cc(C(C)(C)C)cc2c1OCO2.Cc1cc(C(C)(C)C)cc2c1OCCO2.Cc1cc(C(C)(C)C)cc2c1OCO2.
What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ASJAIPLCKGXKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C12H16O3.C12H16O2.C11H14O2/c1-9-7-10(13(2,3)4)8-11-12(9)15-6-5-14-11;1-12(2,3)8-5-9(13-4)11-10(6-8)14-7-15-11;1-8-5-9(12(2,3)4)6-10-11(8)14-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h7-8H,5-6H2,1-4H3;5-6H,7H2,1-4H3;5-6H,7H2,1-4H3;4-6H,7H2,1-3H3.
What are the key properties of 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine?
4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 785.03 g/mol, XLogP of 11.52, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 157215467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).