ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate

C26H31F3O6 — CID 134832023

IUPACethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
SMILESCCOC(=O)C(C)(C)[C@@H](CCOCc1ccccc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H31F3O6/c1-5-34-22(30)24(2,3)21(16-17-33-18-19-12-8-6-9-13-19)35-23(31)25(32-4,26(27,28)29)20-14-10-7-11-15-20/h6-15,21H,5,16-18H2,1-4H3/t21-,25+/m1/s1
InChIKeyRILHGZORKANWFC-BWKNWUBXSA-N
MW496.52 g/mol
LogP5.20
Rot. Bonds12

About ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate

ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate (PubChem CID 134832023) has the molecular formula C26H31F3O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate.

Molecular Properties

Compound Nameethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
PubChem CID134832023
Molecular FormulaC26H31F3O6
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC Nameethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
SMILESCCOC(=O)C(C)(C)[C@@H](CCOCc1ccccc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H31F3O6/c1-5-34-22(30)24(2,3)21(16-17-33-18-19-12-8-6-9-13-19)35-23(31)25(32-4,26(27,28)29)20-14-10-7-11-15-20/h6-15,21H,5,16-18H2,1-4H3/t21-,25+/m1/s1
InChIKeyRILHGZORKANWFC-BWKNWUBXSA-N
XLogP5.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3,3-diphenyloxirane-2-carboxylate
CID 226164
2-Hydroxy-3-methoxy-3,3-diphenylpropanoic acid
CID 9881947
(S)-2-Hydroxy-3-methoxy-3,3-diphenylpropionic Acid
CID 15380898
2-Butoxyethyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 304174
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
Methyl 5-oxo-2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837632
Propan-2-yl 3-methyl-3-phenyloxirane-2-carboxylate
CID 249271
Hexyl 2-methyl-3-phenyloxirane-2-carboxylate
CID 304182
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481789
Methyl 3,3-diphenyloxirane-2-carboxylate
CID 10587027
alpha-Ethoxy-alpha-trifluoromethylphenylacetic acid'
CID 160817414

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
The IUPAC name of ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate (CID 134832023) is ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate.
What is the SMILES notation for ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
The canonical SMILES for ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate is CCOC(=O)C(C)(C)[C@@H](CCOCc1ccccc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
The InChIKey is RILHGZORKANWFC-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H31F3O6/c1-5-34-22(30)24(2,3)21(16-17-33-18-19-12-8-6-9-13-19)35-23(31)25(32-4,26(27,28)29)20-14-10-7-11-15-20/h6-15,21H,5,16-18H2,1-4H3/t21-,25+/m1/s1.
What are the key properties of ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate has a molecular weight of 496.52 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate is sourced from PubChem (CID 134832023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).