8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one

C11H16O3 — CID 121222556

IUPAC8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one
SMILESCC1(C)C(=O)OCC2CCCC3OC231
InChIInChI=1S/C11H16O3/c1-10(2)9(12)13-6-7-4-3-5-8-11(7,10)14-8/h7-8H,3-6H2,1-2H3
InChIKeyLAFLCJMAUSELMK-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.51
Rot. Bonds

About 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one

8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one (PubChem CID 121222556) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one.

Molecular Properties

Compound Name8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one
PubChem CID121222556
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one
SMILESCC1(C)C(=O)OCC2CCCC3OC231
InChIInChI=1S/C11H16O3/c1-10(2)9(12)13-6-7-4-3-5-8-11(7,10)14-8/h7-8H,3-6H2,1-2H3
InChIKeyLAFLCJMAUSELMK-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 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 ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one?
The IUPAC name of 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one (CID 121222556) is 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one.
What is the SMILES notation for 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one?
The canonical SMILES for 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one is CC1(C)C(=O)OCC2CCCC3OC231.
What is the InChIKey of 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one?
The InChIKey is LAFLCJMAUSELMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)9(12)13-6-7-4-3-5-8-11(7,10)14-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one?
8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one has a molecular weight of 196.25 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one is sourced from PubChem (CID 121222556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).