(15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione

C26H32O3S — CID 71172296

IUPAC(15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione
SMILESCSc1ccc([C@H]2OC[C@H](C)C(=O)CCC(C)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C26H32O3S/c1-16-4-13-24(28)17(2)15-29-26(18-5-9-21(30-3)10-6-18)25-22(16)11-7-19-14-20(27)8-12-23(19)25/h5-6,9-10,14,16-17,22,26H,4,7-8,11-13,15H2,1-3H3/t16?,17-,22?,26+/m0/s1
InChIKeyIXCPEHLYPLAMNV-LOXIVROKSA-N
MW424.61 g/mol
LogP6.10
Rot. Bonds2

About (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione

(15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione (PubChem CID 71172296) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione.

Molecular Properties

Compound Name(15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione
PubChem CID71172296
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione
SMILESCSc1ccc([C@H]2OC[C@H](C)C(=O)CCC(C)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C26H32O3S/c1-16-4-13-24(28)17(2)15-29-26(18-5-9-21(30-3)10-6-18)25-22(16)11-7-19-14-20(27)8-12-23(19)25/h5-6,9-10,14,16-17,22,26H,4,7-8,11-13,15H2,1-3H3/t16?,17-,22?,26+/m0/s1
InChIKeyIXCPEHLYPLAMNV-LOXIVROKSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione?
The IUPAC name of (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione (CID 71172296) is (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione.
What is the SMILES notation for (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione?
The canonical SMILES for (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione is CSc1ccc([C@H]2OC[C@H](C)C(=O)CCC(C)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione?
The InChIKey is IXCPEHLYPLAMNV-LOXIVROKSA-N. The full InChI is InChI=1S/C26H32O3S/c1-16-4-13-24(28)17(2)15-29-26(18-5-9-21(30-3)10-6-18)25-22(16)11-7-19-14-20(27)8-12-23(19)25/h5-6,9-10,14,16-17,22,26H,4,7-8,11-13,15H2,1-3H3/t16?,17-,22?,26+/m0/s1.
What are the key properties of (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione?
(15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione has a molecular weight of 424.61 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione is sourced from PubChem (CID 71172296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).