(1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene

C28H28O5S — CID 139095785

IUPAC(1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
SMILESCOc1ccc2c(c1OC)[C@H](C)[C@@H]1C[C@H]2C(S(=O)(=O)c2ccc(C)cc2)=C(c2ccccc2)O1
InChIInChI=1S/C28H28O5S/c1-17-10-12-20(13-11-17)34(29,30)28-22-16-24(33-26(28)19-8-6-5-7-9-19)18(2)25-21(22)14-15-23(31-3)27(25)32-4/h5-15,18,22,24H,16H2,1-4H3/t18-,22-,24+/m1/s1
InChIKeyXBJPAETUNIAPNA-XANCMCCPSA-N
MW476.59 g/mol
LogP5.84
Rot. Bonds5

About (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene

(1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene (PubChem CID 139095785) has the molecular formula C28H28O5S and a molecular weight of 476.59 g/mol. Its IUPAC name is (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene.

Molecular Properties

Compound Name(1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
PubChem CID139095785
Molecular FormulaC28H28O5S
Molecular Weight476.59 g/mol
Exact Mass476.17
IUPAC Name(1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
SMILESCOc1ccc2c(c1OC)[C@H](C)[C@@H]1C[C@H]2C(S(=O)(=O)c2ccc(C)cc2)=C(c2ccccc2)O1
InChIInChI=1S/C28H28O5S/c1-17-10-12-20(13-11-17)34(29,30)28-22-16-24(33-26(28)19-8-6-5-7-9-19)18(2)25-21(22)14-15-23(31-3)27(25)32-4/h5-15,18,22,24H,16H2,1-4H3/t18-,22-,24+/m1/s1
InChIKeyXBJPAETUNIAPNA-XANCMCCPSA-N
XLogP5.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene 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 (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
The IUPAC name of (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene (CID 139095785) is (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene.
What is the SMILES notation for (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
The canonical SMILES for (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene is COc1ccc2c(c1OC)[C@H](C)[C@@H]1C[C@H]2C(S(=O)(=O)c2ccc(C)cc2)=C(c2ccccc2)O1.
What is the InChIKey of (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
The InChIKey is XBJPAETUNIAPNA-XANCMCCPSA-N. The full InChI is InChI=1S/C28H28O5S/c1-17-10-12-20(13-11-17)34(29,30)28-22-16-24(33-26(28)19-8-6-5-7-9-19)18(2)25-21(22)14-15-23(31-3)27(25)32-4/h5-15,18,22,24H,16H2,1-4H3/t18-,22-,24+/m1/s1.
What are the key properties of (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
(1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene has a molecular weight of 476.59 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-5,6-dimethoxy-8-methyl-12-(4-methylphenyl)sulfonyl-11-phenyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene is sourced from PubChem (CID 139095785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).