methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate

C27H41F3O5 — CID 11375520

IUPACmethyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate
SMILESCOC(=O)[C@H](C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(C)CC(C)CC(C)CC(C)C
InChIInChI=1S/C27H41F3O5/c1-17(2)14-18(3)15-19(4)16-20(5)23(21(6)24(31)33-7)35-25(32)26(34-8,27(28,29)30)22-12-10-9-11-13-22/h9-13,17-21,23H,14-16H2,1-8H3/t18?,19?,20?,21-,23-,26+/m1/s1
InChIKeyBUPIAXPLLYIXQP-YGTHYSFOSA-N
MW502.61 g/mol
LogP6.55
Rot. Bonds13

About methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate

methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate (PubChem CID 11375520) has the molecular formula C27H41F3O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate
PubChem CID11375520
Molecular FormulaC27H41F3O5
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Namemethyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate
SMILESCOC(=O)[C@H](C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(C)CC(C)CC(C)CC(C)C
InChIInChI=1S/C27H41F3O5/c1-17(2)14-18(3)15-19(4)16-20(5)23(21(6)24(31)33-7)35-25(32)26(34-8,27(28,29)30)22-12-10-9-11-13-22/h9-13,17-21,23H,14-16H2,1-8H3/t18?,19?,20?,21-,23-,26+/m1/s1
InChIKeyBUPIAXPLLYIXQP-YGTHYSFOSA-N
XLogP6.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate with MolForge

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Related Compounds

butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10766744
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
CID 10599619
[(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11798576
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate?
The IUPAC name of methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate (CID 11375520) is methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate.
What is the SMILES notation for methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate?
The canonical SMILES for methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate is COC(=O)[C@H](C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C(C)CC(C)CC(C)CC(C)C.
What is the InChIKey of methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate?
The InChIKey is BUPIAXPLLYIXQP-YGTHYSFOSA-N. The full InChI is InChI=1S/C27H41F3O5/c1-17(2)14-18(3)15-19(4)16-20(5)23(21(6)24(31)33-7)35-25(32)26(34-8,27(28,29)30)22-12-10-9-11-13-22/h9-13,17-21,23H,14-16H2,1-8H3/t18?,19?,20?,21-,23-,26+/m1/s1.
What are the key properties of methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate?
methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate has a molecular weight of 502.61 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate is sourced from PubChem (CID 11375520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).