ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate

C26H27Cl2F3O5S — CID 118410426

IUPACethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate
SMILESCCOC(=O)C1S[C@@](c2cc(Cl)cc(Cl)c2)(C(F)(F)F)CC1(O)c1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C26H27Cl2F3O5S/c1-6-35-22(33)20-24(34,15-7-8-19(14(2)9-15)21(32)36-23(3,4)5)13-25(37-20,26(29,30)31)16-10-17(27)12-18(28)11-16/h7-12,20,34H,6,13H2,1-5H3/t20?,24?,25-/m0/s1
InChIKeyZJDPMFGULLGXQI-VZTJNBFISA-N
MW579.46 g/mol
LogP6.97
Rot. Bonds5

About ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate

ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate (PubChem CID 118410426) has the molecular formula C26H27Cl2F3O5S and a molecular weight of 579.46 g/mol. Its IUPAC name is ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate
PubChem CID118410426
Molecular FormulaC26H27Cl2F3O5S
Molecular Weight579.46 g/mol
Exact Mass578.09
IUPAC Nameethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate
SMILESCCOC(=O)C1S[C@@](c2cc(Cl)cc(Cl)c2)(C(F)(F)F)CC1(O)c1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C26H27Cl2F3O5S/c1-6-35-22(33)20-24(34,15-7-8-19(14(2)9-15)21(32)36-23(3,4)5)13-25(37-20,26(29,30)31)16-10-17(27)12-18(28)11-16/h7-12,20,34H,6,13H2,1-5H3/t20?,24?,25-/m0/s1
InChIKeyZJDPMFGULLGXQI-VZTJNBFISA-N
XLogP6.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate?
The IUPAC name of ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate (CID 118410426) is ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate.
What is the SMILES notation for ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate?
The canonical SMILES for ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate is CCOC(=O)C1S[C@@](c2cc(Cl)cc(Cl)c2)(C(F)(F)F)CC1(O)c1ccc(C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate?
The InChIKey is ZJDPMFGULLGXQI-VZTJNBFISA-N. The full InChI is InChI=1S/C26H27Cl2F3O5S/c1-6-35-22(33)20-24(34,15-7-8-19(14(2)9-15)21(32)36-23(3,4)5)13-25(37-20,26(29,30)31)16-10-17(27)12-18(28)11-16/h7-12,20,34H,6,13H2,1-5H3/t20?,24?,25-/m0/s1.
What are the key properties of ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate?
ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate has a molecular weight of 579.46 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate is sourced from PubChem (CID 118410426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).