5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one

C11H16O3 — CID 141103619

IUPAC5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one
SMILESCC1=CC2OCCOC2C(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-7-6-8-10(14-5-4-13-8)11(2,3)9(7)12/h6,8,10H,4-5H2,1-3H3
InChIKeyUSZMFGXGGGDKIP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.33
Rot. Bonds

About 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one

5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one (PubChem CID 141103619) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one.

Molecular Properties

Compound Name5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one
PubChem CID141103619
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one
SMILESCC1=CC2OCCOC2C(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-7-6-8-10(14-5-4-13-8)11(2,3)9(7)12/h6,8,10H,4-5H2,1-3H3
InChIKeyUSZMFGXGGGDKIP-UHFFFAOYSA-N
XLogP1.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one?
The IUPAC name of 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one (CID 141103619) is 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one.
What is the SMILES notation for 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one?
The canonical SMILES for 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one is CC1=CC2OCCOC2C(C)(C)C1=O.
What is the InChIKey of 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one?
The InChIKey is USZMFGXGGGDKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-6-8-10(14-5-4-13-8)11(2,3)9(7)12/h6,8,10H,4-5H2,1-3H3.
What are the key properties of 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one?
5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one has a molecular weight of 196.25 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one is sourced from PubChem (CID 141103619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).