6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C11H14O3 — CID 13067784

IUPAC6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCc1cc(O)c(C)c2c1OCCCO2
InChIInChI=1S/C11H14O3/c1-7-6-9(12)8(2)11-10(7)13-4-3-5-14-11/h6,12H,3-5H2,1-2H3
InChIKeyBXUXORALEIRURR-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.17
Rot. Bonds

About 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 13067784) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID13067784
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCc1cc(O)c(C)c2c1OCCCO2
InChIInChI=1S/C11H14O3/c1-7-6-9(12)8(2)11-10(7)13-4-3-5-14-11/h6,12H,3-5H2,1-2H3
InChIKeyBXUXORALEIRURR-UHFFFAOYSA-N
XLogP2.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 13067784) is 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is Cc1cc(O)c(C)c2c1OCCCO2.
What is the InChIKey of 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is BXUXORALEIRURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-6-9(12)8(2)11-10(7)13-4-3-5-14-11/h6,12H,3-5H2,1-2H3.
What are the key properties of 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 194.23 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 13067784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).