chromen-2-one;oxepan-2-one;oxolan-2-one

C19H22O6 — CID 158985869

IUPACchromen-2-one;oxepan-2-one;oxolan-2-one
SMILESO=C1CCCCCO1.O=C1CCCO1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C6H10O2.C4H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;7-6-4-2-1-3-5-8-6;5-4-2-1-3-6-4/h1-6H;1-5H2;1-3H2
InChIKeyJPOGYJDEBQWFJC-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.22
Rot. Bonds

About chromen-2-one;oxepan-2-one;oxolan-2-one

chromen-2-one;oxepan-2-one;oxolan-2-one (PubChem CID 158985869) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is chromen-2-one;oxepan-2-one;oxolan-2-one.

Molecular Properties

Compound Namechromen-2-one;oxepan-2-one;oxolan-2-one
PubChem CID158985869
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namechromen-2-one;oxepan-2-one;oxolan-2-one
SMILESO=C1CCCCCO1.O=C1CCCO1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C6H10O2.C4H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;7-6-4-2-1-3-5-8-6;5-4-2-1-3-6-4/h1-6H;1-5H2;1-3H2
InChIKeyJPOGYJDEBQWFJC-UHFFFAOYSA-N
XLogP3.22
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chromen-2-one;oxepan-2-one;oxolan-2-one?
The IUPAC name of chromen-2-one;oxepan-2-one;oxolan-2-one (CID 158985869) is chromen-2-one;oxepan-2-one;oxolan-2-one.
What is the SMILES notation for chromen-2-one;oxepan-2-one;oxolan-2-one?
The canonical SMILES for chromen-2-one;oxepan-2-one;oxolan-2-one is O=C1CCCCCO1.O=C1CCCO1.O=c1ccc2ccccc2o1.
What is the InChIKey of chromen-2-one;oxepan-2-one;oxolan-2-one?
The InChIKey is JPOGYJDEBQWFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C6H10O2.C4H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;7-6-4-2-1-3-5-8-6;5-4-2-1-3-6-4/h1-6H;1-5H2;1-3H2.
What are the key properties of chromen-2-one;oxepan-2-one;oxolan-2-one?
chromen-2-one;oxepan-2-one;oxolan-2-one has a molecular weight of 346.38 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one;oxepan-2-one;oxolan-2-one is sourced from PubChem (CID 158985869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).