[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H22F6O8S2 — CID 10908250

IUPAC[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CS(=O)(=O)SC[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H22F6O8S2/c1-35-21(23(25,26)27,15-9-5-3-6-10-15)19(31)37-17-13-39-40(33,34)14-18(17)38-20(32)22(36-2,24(28,29)30)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyIWKVWNUYENPHER-KSCDAYEDSA-N
MW616.55 g/mol
LogP4.09
Rot. Bonds8

About [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10908250) has the molecular formula C24H22F6O8S2 and a molecular weight of 616.55 g/mol. Its IUPAC name is [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10908250
Molecular FormulaC24H22F6O8S2
Molecular Weight616.55 g/mol
Exact Mass616.07
IUPAC Name[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CS(=O)(=O)SC[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H22F6O8S2/c1-35-21(23(25,26)27,15-9-5-3-6-10-15)19(31)37-17-13-39-40(33,34)14-18(17)38-20(32)22(36-2,24(28,29)30)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21+,22+/m1/s1
InChIKeyIWKVWNUYENPHER-KSCDAYEDSA-N
XLogP4.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
benzyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23659545
Benzyl 2-(trifluoromethylsulfonyloxy)octanoate
CID 86117137
methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 134877320
[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162393486
[(1S)-1-phenylbut-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162393499
Jwdjcewfsiwmca-yljyhzdgsa-
CID 21763532
Nssvfjmoqfmjji-sqwlqelksa-
CID 23243304
Nssvfjmoqfmjji-lzwoxqaqsa-
CID 23243305
(2R)-2-(Trifluoromethylsulfonyloxy)-3-phenylpropanoic acid benzyl ester
CID 10430339
(alphaR)-alpha-(Trifluoromethylsulfonyloxy)cyclohexanepropionic acid benzyl ester
CID 10596786
Benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 14523454

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10908250) is [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1CS(=O)(=O)SC[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is IWKVWNUYENPHER-KSCDAYEDSA-N. The full InChI is InChI=1S/C24H22F6O8S2/c1-35-21(23(25,26)27,15-9-5-3-6-10-15)19(31)37-17-13-39-40(33,34)14-18(17)38-20(32)22(36-2,24(28,29)30)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21+,22+/m1/s1.
What are the key properties of [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 616.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10908250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).