2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one

C17H22O4 — CID 62385499

IUPAC2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCC3CCOCC3)cc2O1
InChIInChI=1S/C17H22O4/c1-17(2)10-15(18)14-4-3-13(9-16(14)21-17)20-11-12-5-7-19-8-6-12/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyOUYJOLSHNTYSDV-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.24
Rot. Bonds3

About 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one

2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one (PubChem CID 62385499) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
PubChem CID62385499
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCC3CCOCC3)cc2O1
InChIInChI=1S/C17H22O4/c1-17(2)10-15(18)14-4-3-13(9-16(14)21-17)20-11-12-5-7-19-8-6-12/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyOUYJOLSHNTYSDV-UHFFFAOYSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one (CID 62385499) is 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(OCC3CCOCC3)cc2O1.
What is the InChIKey of 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one?
The InChIKey is OUYJOLSHNTYSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-17(2)10-15(18)14-4-3-13(9-16(14)21-17)20-11-12-5-7-19-8-6-12/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one?
2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one has a molecular weight of 290.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one is sourced from PubChem (CID 62385499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).