4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one

C17H18O2 — CID 73441258

IUPAC4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one
SMILESCC1=CC2C3COC2(c2ccccc2)C(C)(C3)C1=O
InChIInChI=1S/C17H18O2/c1-11-8-14-12-9-16(2,15(11)18)17(14,19-10-12)13-6-4-3-5-7-13/h3-8,12,14H,9-10H2,1-2H3
InChIKeySQSHIQIXTHZCLS-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.08
Rot. Bonds1

About 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one

4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one (PubChem CID 73441258) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one.

Molecular Properties

Compound Name4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one
PubChem CID73441258
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one
SMILESCC1=CC2C3COC2(c2ccccc2)C(C)(C3)C1=O
InChIInChI=1S/C17H18O2/c1-11-8-14-12-9-16(2,15(11)18)17(14,19-10-12)13-6-4-3-5-7-13/h3-8,12,14H,9-10H2,1-2H3
InChIKeySQSHIQIXTHZCLS-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one?
The IUPAC name of 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one (CID 73441258) is 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one.
What is the SMILES notation for 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one?
The canonical SMILES for 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one is CC1=CC2C3COC2(c2ccccc2)C(C)(C3)C1=O.
What is the InChIKey of 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one?
The InChIKey is SQSHIQIXTHZCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-11-8-14-12-9-16(2,15(11)18)17(14,19-10-12)13-6-4-3-5-7-13/h3-8,12,14H,9-10H2,1-2H3.
What are the key properties of 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one?
4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one has a molecular weight of 254.33 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-phenyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-one is sourced from PubChem (CID 73441258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).