5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one

C22H28O2 — CID 91565455

IUPAC5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one
SMILESCCC1CCC2C34CCC5(C=CC(=O)C(C)=C5C=C3CCC12C)O4
InChIInChI=1S/C22H28O2/c1-4-15-5-6-19-20(15,3)9-7-16-13-17-14(2)18(23)8-10-21(17)11-12-22(16,19)24-21/h8,10,13,15,19H,4-7,9,11-12H2,1-3H3
InChIKeyKFFKABQMAPQZCD-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.91
Rot. Bonds1

About 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one

5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one (PubChem CID 91565455) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one.

Molecular Properties

Compound Name5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one
PubChem CID91565455
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one
SMILESCCC1CCC2C34CCC5(C=CC(=O)C(C)=C5C=C3CCC12C)O4
InChIInChI=1S/C22H28O2/c1-4-15-5-6-19-20(15,3)9-7-16-13-17-14(2)18(23)8-10-21(17)11-12-22(16,19)24-21/h8,10,13,15,19H,4-7,9,11-12H2,1-3H3
InChIKeyKFFKABQMAPQZCD-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one?
The IUPAC name of 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one (CID 91565455) is 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one.
What is the SMILES notation for 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one?
The canonical SMILES for 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one is CCC1CCC2C34CCC5(C=CC(=O)C(C)=C5C=C3CCC12C)O4.
What is the InChIKey of 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one?
The InChIKey is KFFKABQMAPQZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-4-15-5-6-19-20(15,3)9-7-16-13-17-14(2)18(23)8-10-21(17)11-12-22(16,19)24-21/h8,10,13,15,19H,4-7,9,11-12H2,1-3H3.
What are the key properties of 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one?
5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one has a molecular weight of 324.46 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,12-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11,14-trien-13-one is sourced from PubChem (CID 91565455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).