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

C28H28O5S — CID 139095784

IUPAC(1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
SMILESCOc1ccc2c(c1OC)C[C@H]1C[C@@H]2C(S(=O)(=O)c2ccc(C)cc2)=C(c2ccc(C)cc2)O1
InChIInChI=1S/C28H28O5S/c1-17-5-9-19(10-6-17)26-28(34(29,30)21-11-7-18(2)8-12-21)24-16-20(33-26)15-23-22(24)13-14-25(31-3)27(23)32-4/h5-14,20,24H,15-16H2,1-4H3/t20-,24-/m0/s1
InChIKeyDANFTSZAKRBAJF-RDPSFJRHSA-N
MW476.59 g/mol
LogP5.59
Rot. Bonds5

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

(1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene (PubChem CID 139095784) has the molecular formula C28H28O5S and a molecular weight of 476.59 g/mol. Its IUPAC name is (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene.

Molecular Properties

Compound Name(1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
PubChem CID139095784
Molecular FormulaC28H28O5S
Molecular Weight476.59 g/mol
Exact Mass476.17
IUPAC Name(1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene
SMILESCOc1ccc2c(c1OC)C[C@H]1C[C@@H]2C(S(=O)(=O)c2ccc(C)cc2)=C(c2ccc(C)cc2)O1
InChIInChI=1S/C28H28O5S/c1-17-5-9-19(10-6-17)26-28(34(29,30)21-11-7-18(2)8-12-21)24-16-20(33-26)15-23-22(24)13-14-25(31-3)27(23)32-4/h5-14,20,24H,15-16H2,1-4H3/t20-,24-/m0/s1
InChIKeyDANFTSZAKRBAJF-RDPSFJRHSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
The IUPAC name of (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene (CID 139095784) is (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene.
What is the SMILES notation for (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
The canonical SMILES for (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene is COc1ccc2c(c1OC)C[C@H]1C[C@@H]2C(S(=O)(=O)c2ccc(C)cc2)=C(c2ccc(C)cc2)O1.
What is the InChIKey of (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
The InChIKey is DANFTSZAKRBAJF-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H28O5S/c1-17-5-9-19(10-6-17)26-28(34(29,30)21-11-7-18(2)8-12-21)24-16-20(33-26)15-23-22(24)13-14-25(31-3)27(23)32-4/h5-14,20,24H,15-16H2,1-4H3/t20-,24-/m0/s1.
What are the key properties of (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene?
(1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-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 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5,6-dimethoxy-11-(4-methylphenyl)-12-(4-methylphenyl)sulfonyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene is sourced from PubChem (CID 139095784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).