5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole

C12H14O3 — CID 116864122

IUPAC5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(cc1C1OC1(C)C)OCO2
InChIInChI=1S/C12H14O3/c1-7-4-9-10(14-6-13-9)5-8(7)11-12(2,3)15-11/h4-5,11H,6H2,1-3H3
InChIKeyKMPGKYPKLDQSLI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.57
Rot. Bonds1

About 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole

5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole (PubChem CID 116864122) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole
PubChem CID116864122
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(cc1C1OC1(C)C)OCO2
InChIInChI=1S/C12H14O3/c1-7-4-9-10(14-6-13-9)5-8(7)11-12(2,3)15-11/h4-5,11H,6H2,1-3H3
InChIKeyKMPGKYPKLDQSLI-UHFFFAOYSA-N
XLogP2.57
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.57
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 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole?
The IUPAC name of 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole (CID 116864122) is 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole.
What is the SMILES notation for 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole?
The canonical SMILES for 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole is Cc1cc2c(cc1C1OC1(C)C)OCO2.
What is the InChIKey of 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole?
The InChIKey is KMPGKYPKLDQSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-4-9-10(14-6-13-9)5-8(7)11-12(2,3)15-11/h4-5,11H,6H2,1-3H3.
What are the key properties of 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole?
5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole has a molecular weight of 206.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole is sourced from PubChem (CID 116864122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).