(6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione

C25H28O3S — CID 58952620

IUPAC(6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione
SMILESCSc1ccc([C@H]2OC[C@]3(C)C(=O)CCC3C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C25H28O3S/c1-25-14-28-24(15-3-7-18(29-2)8-4-15)23-19-10-6-17(26)13-16(19)5-9-20(23)21(25)11-12-22(25)27/h3-4,7-8,13,20-21,24H,5-6,9-12,14H2,1-2H3/t20?,21?,24-,25+/m1/s1
InChIKeyAXQTWWASGQGMOP-GBBDAIBUSA-N
MW408.56 g/mol
LogP5.46
Rot. Bonds2

About (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione

(6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione (PubChem CID 58952620) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione.

Molecular Properties

Compound Name(6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione
PubChem CID58952620
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name(6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione
SMILESCSc1ccc([C@H]2OC[C@]3(C)C(=O)CCC3C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C25H28O3S/c1-25-14-28-24(15-3-7-18(29-2)8-4-15)23-19-10-6-17(26)13-16(19)5-9-20(23)21(25)11-12-22(25)27/h3-4,7-8,13,20-21,24H,5-6,9-12,14H2,1-2H3/t20?,21?,24-,25+/m1/s1
InChIKeyAXQTWWASGQGMOP-GBBDAIBUSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-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 (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione?
The IUPAC name of (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione (CID 58952620) is (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione.
What is the SMILES notation for (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione?
The canonical SMILES for (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione is CSc1ccc([C@H]2OC[C@]3(C)C(=O)CCC3C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione?
The InChIKey is AXQTWWASGQGMOP-GBBDAIBUSA-N. The full InChI is InChI=1S/C25H28O3S/c1-25-14-28-24(15-3-7-18(29-2)8-4-15)23-19-10-6-17(26)13-16(19)5-9-20(23)21(25)11-12-22(25)27/h3-4,7-8,13,20-21,24H,5-6,9-12,14H2,1-2H3/t20?,21?,24-,25+/m1/s1.
What are the key properties of (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione?
(6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione has a molecular weight of 408.56 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-methyl-9-(4-methylsulfanylphenyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,14-dione is sourced from PubChem (CID 58952620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).