methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate

C28H43F3O6 — CID 23243023

IUPACmethyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
SMILESCCCC[C@H](CC)C[C@](C)(O)C[C@@H](CC)[C@@H](CC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H43F3O6/c1-7-10-14-20(8-2)18-26(4,34)19-21(9-3)23(17-24(32)35-5)37-25(33)27(36-6,28(29,30)31)22-15-12-11-13-16-22/h11-13,15-16,20-21,23,34H,7-10,14,17-19H2,1-6H3/t20-,21+,23+,26-,27+/m0/s1
InChIKeyDUWFDLMLKBGHOU-INORWLSXSA-N
MW532.64 g/mol
LogP6.34
Rot. Bonds16

About methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate

methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate (PubChem CID 23243023) has the molecular formula C28H43F3O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate.

Molecular Properties

Compound Namemethyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
PubChem CID23243023
Molecular FormulaC28H43F3O6
Molecular Weight532.64 g/mol
Exact Mass532.30
IUPAC Namemethyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
SMILESCCCC[C@H](CC)C[C@](C)(O)C[C@@H](CC)[C@@H](CC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H43F3O6/c1-7-10-14-20(8-2)18-26(4,34)19-21(9-3)23(17-24(32)35-5)37-25(33)27(36-6,28(29,30)31)22-15-12-11-13-16-22/h11-13,15-16,20-21,23,34H,7-10,14,17-19H2,1-6H3/t20-,21+,23+,26-,27+/m0/s1
InChIKeyDUWFDLMLKBGHOU-INORWLSXSA-N
XLogP6.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate 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

methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
CID 10836532
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
[(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10691613
2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
CID 70371881
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
CID 164888857

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The IUPAC name of methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate (CID 23243023) is methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate.
What is the SMILES notation for methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The canonical SMILES for methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate is CCCC[C@H](CC)C[C@](C)(O)C[C@@H](CC)[C@@H](CC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The InChIKey is DUWFDLMLKBGHOU-INORWLSXSA-N. The full InChI is InChI=1S/C28H43F3O6/c1-7-10-14-20(8-2)18-26(4,34)19-21(9-3)23(17-24(32)35-5)37-25(33)27(36-6,28(29,30)31)22-15-12-11-13-16-22/h11-13,15-16,20-21,23,34H,7-10,14,17-19H2,1-6H3/t20-,21+,23+,26-,27+/m0/s1.
What are the key properties of methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate has a molecular weight of 532.64 g/mol, XLogP of 6.34, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate is sourced from PubChem (CID 23243023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).