1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)

C47H70O6 — CID 157268146

IUPAC1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCO2.c1ccc2c(c1)COC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C8H8O2.2C8H8O.C7H6O2.4C4H10/c1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;4*1-4(2)3/h1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5H2;4*4H,1-3H3
InChIKeyAYFOVMYPIGTTHY-UHFFFAOYSA-N
MW731.07 g/mol
LogP12.86
Rot. Bonds

About 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)

1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane) (PubChem CID 157268146) has the molecular formula C47H70O6 and a molecular weight of 731.07 g/mol. Its IUPAC name is 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane).

Molecular Properties

Compound Name1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)
PubChem CID157268146
Molecular FormulaC47H70O6
Molecular Weight731.07 g/mol
Exact Mass730.52
IUPAC Name1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCO2.c1ccc2c(c1)COC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C8H8O2.2C8H8O.C7H6O2.4C4H10/c1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;4*1-4(2)3/h1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5H2;4*4H,1-3H3
InChIKeyAYFOVMYPIGTTHY-UHFFFAOYSA-N
XLogP12.86
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.07
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)?
The IUPAC name of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane) (CID 157268146) is 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane).
What is the SMILES notation for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)?
The canonical SMILES for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane) is CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCO2.c1ccc2c(c1)COC2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)?
The InChIKey is AYFOVMYPIGTTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.2C8H8O.C7H6O2.4C4H10/c1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;4*1-4(2)3/h1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5H2;4*4H,1-3H3.
What are the key properties of 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane)?
1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane) has a molecular weight of 731.07 g/mol, XLogP of 12.86, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;tetrakis(2-methylpropane) is sourced from PubChem (CID 157268146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).