3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one

C20H22O4S — CID 122214334

IUPAC3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)C2(/C=C/C(C)=O)C=CC1CC2Sc1ccccc1
InChIInChI=1S/C20H22O4S/c1-14(21)9-11-19-12-10-15(20(23-2,24-3)18(19)22)13-17(19)25-16-7-5-4-6-8-16/h4-12,15,17H,13H2,1-3H3/b11-9+
InChIKeyCXYMOYCZEGPMQR-PKNBQFBNSA-N
MW358.46 g/mol
LogP3.43
Rot. Bonds6

About 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one

3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 122214334) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID122214334
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)C2(/C=C/C(C)=O)C=CC1CC2Sc1ccccc1
InChIInChI=1S/C20H22O4S/c1-14(21)9-11-19-12-10-15(20(23-2,24-3)18(19)22)13-17(19)25-16-7-5-4-6-8-16/h4-12,15,17H,13H2,1-3H3/b11-9+
InChIKeyCXYMOYCZEGPMQR-PKNBQFBNSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one (CID 122214334) is 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)C2(/C=C/C(C)=O)C=CC1CC2Sc1ccccc1.
What is the InChIKey of 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is CXYMOYCZEGPMQR-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H22O4S/c1-14(21)9-11-19-12-10-15(20(23-2,24-3)18(19)22)13-17(19)25-16-7-5-4-6-8-16/h4-12,15,17H,13H2,1-3H3/b11-9+.
What are the key properties of 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one?
3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 122214334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).