(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one

C29H32F6O4 — CID 91357114

About (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one

(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one (PubChem CID 91357114) has the molecular formula C29H32F6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
• PubChem CID: 91357114
• Molecular Formula: C29H32F6O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
• SMILES: CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@H]2CCC(=O)O2)c(C)c1
• InChI: InChI=1S/C29H32F6O4/c1-5-26(6-2,22-9-11-24(19(4)16-22)38-17-23-10-12-25(36)39-23)21-8-7-20(18(3)15-21)13-14-27(37,28(30,31)32)29(33,34)35/h7-9,11,13-16,23,37H,5-6,10,12,17H2,1-4H3/t23-/m1/s1
• InChIKey: RLHNGFNSQBPEFP-HSZRJFAPSA-N
• XLogP: 7.36
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?

The IUPAC name of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one (CID 91357114) is (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one.

What is the SMILES notation for (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?

The canonical SMILES for (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one is CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@H]2CCC(=O)O2)c(C)c1.

What is the InChIKey of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?

The InChIKey is RLHNGFNSQBPEFP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32F6O4/c1-5-26(6-2,22-9-11-24(19(4)16-22)38-17-23-10-12-25(36)39-23)21-8-7-20(18(3)15-21)13-14-27(37,28(30,31)32)29(33,34)35/h7-9,11,13-16,23,37H,5-6,10,12,17H2,1-4H3/t23-/m1/s1.

What are the key properties of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?

(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one has a molecular weight of 558.56 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 91357114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).