(1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

C32H40F6O9S — CID 59539365

About (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

(1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (PubChem CID 59539365) has the molecular formula C32H40F6O9S and a molecular weight of 714.72 g/mol. Its IUPAC name is (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.

Molecular Properties

• Compound Name: (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
• PubChem CID: 59539365
• Molecular Formula: C32H40F6O9S
• Molecular Weight: 714.72 g/mol
• Exact Mass: 714.23
• IUPAC Name: (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
• SMILES: C[C@@H]1CC[C@H]2C(CS(=O)CC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C32H40F6O9S/c1-15-5-7-21-17(23(31(33,34)35)40-25-29(21)19(15)9-11-27(3,42-25)44-46-29)13-48(39)14-18-22-8-6-16(2)20-10-12-28(4)43-26(30(20,22)47-45-28)41-24(18)32(36,37)38/h15-16,19-22,25-26H,5-14H2,1-4H3/t15-,16-,19?,20?,21+,22+,25-,26-,27-,28+,29-,30-,48?/m1/s1
• InChIKey: CAGDHDNJNUALBP-YBGWKEQFSA-N
• XLogP: 6.86
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.72
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The IUPAC name of (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (CID 59539365) is (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.

What is the SMILES notation for (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The canonical SMILES for (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is C[C@@H]1CC[C@H]2C(CS(=O)CC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4.

What is the InChIKey of (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The InChIKey is CAGDHDNJNUALBP-YBGWKEQFSA-N. The full InChI is InChI=1S/C32H40F6O9S/c1-15-5-7-21-17(23(31(33,34)35)40-25-29(21)19(15)9-11-27(3,42-25)44-46-29)13-48(39)14-18-22-8-6-16(2)20-10-12-28(4)43-26(30(20,22)47-45-28)41-24(18)32(36,37)38/h15-16,19-22,25-26H,5-14H2,1-4H3/t15-,16-,19?,20?,21+,22+,25-,26-,27-,28+,29-,30-,48?/m1/s1.

What are the key properties of (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

(1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene has a molecular weight of 714.72 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is sourced from PubChem (CID 59539365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).