6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine

C12H13BrO4 — CID 174245393

IUPAC6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine
SMILESCC1(C)OCc2c(c(Br)cc3c2OCCO3)O1
InChIInChI=1S/C12H13BrO4/c1-12(2)16-6-7-10(17-12)8(13)5-9-11(7)15-4-3-14-9/h5H,3-4,6H2,1-2H3
InChIKeyDKFMXRGWENABLT-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.87
Rot. Bonds

About 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine

6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine (PubChem CID 174245393) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine.

Molecular Properties

Compound Name6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine
PubChem CID174245393
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine
SMILESCC1(C)OCc2c(c(Br)cc3c2OCCO3)O1
InChIInChI=1S/C12H13BrO4/c1-12(2)16-6-7-10(17-12)8(13)5-9-11(7)15-4-3-14-9/h5H,3-4,6H2,1-2H3
InChIKeyDKFMXRGWENABLT-UHFFFAOYSA-N
XLogP2.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine?
The IUPAC name of 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine (CID 174245393) is 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine.
What is the SMILES notation for 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine?
The canonical SMILES for 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine is CC1(C)OCc2c(c(Br)cc3c2OCCO3)O1.
What is the InChIKey of 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine?
The InChIKey is DKFMXRGWENABLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-12(2)16-6-7-10(17-12)8(13)5-9-11(7)15-4-3-14-9/h5H,3-4,6H2,1-2H3.
What are the key properties of 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine?
6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine has a molecular weight of 301.14 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8,8-dimethyl-3,10-dihydro-2H-[1,3]dioxino[4,5-h][1,4]benzodioxine is sourced from PubChem (CID 174245393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).