4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H22O4 — CID 66709766

IUPAC4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C24H22O4/c1-13-10-16(27-12-15-6-4-3-5-7-15)11-14(2)19(13)22-23(25)20-17-8-9-18(28-17)21(20)24(22)26/h3-11,17-18,20-22H,12H2,1-2H3
InChIKeyPLOIJTOCPLVPQT-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.69
Rot. Bonds4

About 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 66709766) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID66709766
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C24H22O4/c1-13-10-16(27-12-15-6-4-3-5-7-15)11-14(2)19(13)22-23(25)20-17-8-9-18(28-17)21(20)24(22)26/h3-11,17-18,20-22H,12H2,1-2H3
InChIKeyPLOIJTOCPLVPQT-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 66709766) is 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(OCc2ccccc2)cc(C)c1C1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PLOIJTOCPLVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-13-10-16(27-12-15-6-4-3-5-7-15)11-14(2)19(13)22-23(25)20-17-8-9-18(28-17)21(20)24(22)26/h3-11,17-18,20-22H,12H2,1-2H3.
What are the key properties of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 374.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-phenylmethoxyphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 66709766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).