5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one

C15H18O5 — CID 139584501

IUPAC5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c(OCC2OC2(C)C)cc2c1C(=O)OC2
InChIInChI=1S/C15H18O5/c1-8-10(18-7-11-15(2,3)20-11)5-9-6-19-14(16)12(9)13(8)17-4/h5,11H,6-7H2,1-4H3
InChIKeyIGRWJIGTYFRXTD-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.23
Rot. Bonds4

About 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one

5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one (PubChem CID 139584501) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one
PubChem CID139584501
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c(OCC2OC2(C)C)cc2c1C(=O)OC2
InChIInChI=1S/C15H18O5/c1-8-10(18-7-11-15(2,3)20-11)5-9-6-19-14(16)12(9)13(8)17-4/h5,11H,6-7H2,1-4H3
InChIKeyIGRWJIGTYFRXTD-UHFFFAOYSA-N
XLogP2.23
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one (CID 139584501) is 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one is COc1c(C)c(OCC2OC2(C)C)cc2c1C(=O)OC2.
What is the InChIKey of 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one?
The InChIKey is IGRWJIGTYFRXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-10(18-7-11-15(2,3)20-11)5-9-6-19-14(16)12(9)13(8)17-4/h5,11H,6-7H2,1-4H3.
What are the key properties of 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one?
5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one has a molecular weight of 278.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 139584501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).