7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one

C13H14O4 — CID 142951199

IUPAC7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one
SMILESO=C1C=CC2C=CC(OCCC3CO3)=CC2O1
InChIInChI=1S/C13H14O4/c14-13-4-2-9-1-3-10(7-12(9)17-13)15-6-5-11-8-16-11/h1-4,7,9,11-12H,5-6,8H2
InChIKeyBSECWPCSSJESPB-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.34
Rot. Bonds4

About 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one

7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one (PubChem CID 142951199) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one
PubChem CID142951199
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one
SMILESO=C1C=CC2C=CC(OCCC3CO3)=CC2O1
InChIInChI=1S/C13H14O4/c14-13-4-2-9-1-3-10(7-12(9)17-13)15-6-5-11-8-16-11/h1-4,7,9,11-12H,5-6,8H2
InChIKeyBSECWPCSSJESPB-UHFFFAOYSA-N
XLogP1.34
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one?
The IUPAC name of 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one (CID 142951199) is 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one?
The canonical SMILES for 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one is O=C1C=CC2C=CC(OCCC3CO3)=CC2O1.
What is the InChIKey of 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one?
The InChIKey is BSECWPCSSJESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-13-4-2-9-1-3-10(7-12(9)17-13)15-6-5-11-8-16-11/h1-4,7,9,11-12H,5-6,8H2.
What are the key properties of 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one?
7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(oxiran-2-yl)ethoxy]-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 142951199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).