methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate

C14H16O5 — CID 66438053

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5/c1-13(14(2,19-13)12(15)16-3)9-4-5-10-11(8-9)18-7-6-17-10/h4-5,8H,6-7H2,1-3H3
InChIKeyJOPHEPKIVXJLGJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.63
Rot. Bonds2

About methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 66438053) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate
PubChem CID66438053
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5/c1-13(14(2,19-13)12(15)16-3)9-4-5-10-11(8-9)18-7-6-17-10/h4-5,8H,6-7H2,1-3H3
InChIKeyJOPHEPKIVXJLGJ-UHFFFAOYSA-N
XLogP1.63
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66438930
methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate
CID 66436518
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylcyclopentan-1-one
CID 116538559
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198757
6-(2-methyl-1,3-dioxan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82129515
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 113198645
dimethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901648
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carbohydrazide
CID 116844402
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanol
CID 83690712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198536

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate (CID 66438053) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate is COC(=O)C1(C)OC1(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is JOPHEPKIVXJLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-13(14(2,19-13)12(15)16-3)9-4-5-10-11(8-9)18-7-6-17-10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 66438053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).