(5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

C25H31F3O8 — CID 91024332

About (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

(5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (PubChem CID 91024332) has the molecular formula C25H31F3O8 and a molecular weight of 516.51 g/mol. Its IUPAC name is (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

Molecular Properties

• Compound Name: (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
• PubChem CID: 91024332
• Molecular Formula: C25H31F3O8
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.20
• IUPAC Name: (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
• SMILES: COCOc1cc(OC)cc2c1C(=O)OC(C)C(C(F)(F)F)C=CC(O)C1OC(C)(C)O[C@H]1CC=C2
• InChI: InChI=1S/C25H31F3O8/c1-14-17(25(26,27)28)9-10-18(29)22-19(35-24(2,3)36-22)8-6-7-15-11-16(32-5)12-20(33-13-31-4)21(15)23(30)34-14/h6-7,9-12,14,17-19,22,29H,8,13H2,1-5H3/t14?,17?,18?,19-,22?/m0/s1
• InChIKey: ZZJBHUWEGQOUQA-NCLVEQHPSA-N
• XLogP: 4.26
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?

The IUPAC name of (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (CID 91024332) is (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

What is the SMILES notation for (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?

The canonical SMILES for (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is COCOc1cc(OC)cc2c1C(=O)OC(C)C(C(F)(F)F)C=CC(O)C1OC(C)(C)O[C@H]1CC=C2.

What is the InChIKey of (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?

The InChIKey is ZZJBHUWEGQOUQA-NCLVEQHPSA-N. The full InChI is InChI=1S/C25H31F3O8/c1-14-17(25(26,27)28)9-10-18(29)22-19(35-24(2,3)36-22)8-6-7-15-11-16(32-5)12-20(33-13-31-4)21(15)23(30)34-14/h6-7,9-12,14,17-19,22,29H,8,13H2,1-5H3/t14?,17?,18?,19-,22?/m0/s1.

What are the key properties of (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?

(5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one has a molecular weight of 516.51 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is sourced from PubChem (CID 91024332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).