(1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide

C40H58N2O12S2 — CID 139200073

About (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide

(1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide (PubChem CID 139200073) has the molecular formula C40H58N2O12S2 and a molecular weight of 823.04 g/mol. Its IUPAC name is (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide.

Molecular Properties

• Compound Name: (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide
• PubChem CID: 139200073
• Molecular Formula: C40H58N2O12S2
• Molecular Weight: 823.04 g/mol
• Exact Mass: 822.34
• IUPAC Name: (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide
• SMILES: CCCCN1CCS(=O)(=O)[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OC)[C@H]21.CCCCN1CCS(=O)(=O)[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OC)[C@H]21
• InChI: InChI=1S/2C20H29NO6S/c2*1-3-4-10-21-11-12-28(22,23)18-16(21)20(24-2)26-15-13-25-19(27-17(15)18)14-8-6-5-7-9-14/h2*5-9,15-20H,3-4,10-13H2,1-2H3/t2*15-,16+,17-,18-,19-,20-/m11/s1
• InChIKey: UKYHLSFMSVHSSI-FMAHFVSGSA-N
• XLogP: 3.48
• TPSA: 148.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.04
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide?

The IUPAC name of (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide (CID 139200073) is (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide.

What is the SMILES notation for (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide?

The canonical SMILES for (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide is CCCCN1CCS(=O)(=O)[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OC)[C@H]21.CCCCN1CCS(=O)(=O)[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OC)[C@H]21.

What is the InChIKey of (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide?

The InChIKey is UKYHLSFMSVHSSI-FMAHFVSGSA-N. The full InChI is InChI=1S/2C20H29NO6S/c2*1-3-4-10-21-11-12-28(22,23)18-16(21)20(24-2)26-15-13-25-19(27-17(15)18)14-8-6-5-7-9-14/h2*5-9,15-20H,3-4,10-13H2,1-2H3/t2*15-,16+,17-,18-,19-,20-/m11/s1.

What are the key properties of (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide?

(1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide has a molecular weight of 823.04 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14λ6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide is sourced from PubChem (CID 139200073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).