6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one

C15H14O5 — CID 5273622

IUPAC6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one
SMILESCOc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1
InChIInChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-8H,2,4,9H2,1H3
InChIKeyBYHVZDRLSCCTND-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.16
Rot. Bonds4

About 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one

6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one (PubChem CID 5273622) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one
PubChem CID5273622
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one
SMILESCOc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1
InChIInChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-8H,2,4,9H2,1H3
InChIKeyBYHVZDRLSCCTND-UHFFFAOYSA-N
XLogP2.16
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one (CID 5273622) is 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one is COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1.
What is the InChIKey of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one?
The InChIKey is BYHVZDRLSCCTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-8H,2,4,9H2,1H3.
What are the key properties of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one?
6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one has a molecular weight of 274.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one is sourced from PubChem (CID 5273622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).