7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one

C17H16O2 — CID 143626722

IUPAC7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one
SMILESCC1=CC=C2OC(=O)CC(c3ccccc3)C2C=C1
InChIInChI=1S/C17H16O2/c1-12-7-9-14-15(13-5-3-2-4-6-13)11-17(18)19-16(14)10-8-12/h2-10,14-15H,11H2,1H3
InChIKeyZUUPOAAHHKJVKA-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.73
Rot. Bonds1

About 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one

7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one (PubChem CID 143626722) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one.

Molecular Properties

Compound Name7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one
PubChem CID143626722
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one
SMILESCC1=CC=C2OC(=O)CC(c3ccccc3)C2C=C1
InChIInChI=1S/C17H16O2/c1-12-7-9-14-15(13-5-3-2-4-6-13)11-17(18)19-16(14)10-8-12/h2-10,14-15H,11H2,1H3
InChIKeyZUUPOAAHHKJVKA-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one?
The IUPAC name of 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one (CID 143626722) is 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one.
What is the SMILES notation for 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one?
The canonical SMILES for 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one is CC1=CC=C2OC(=O)CC(c3ccccc3)C2C=C1.
What is the InChIKey of 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one?
The InChIKey is ZUUPOAAHHKJVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-12-7-9-14-15(13-5-3-2-4-6-13)11-17(18)19-16(14)10-8-12/h2-10,14-15H,11H2,1H3.
What are the key properties of 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one?
7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one has a molecular weight of 252.31 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-phenyl-4,4a-dihydro-3H-cyclohepta[b]pyran-2-one is sourced from PubChem (CID 143626722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).