[(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H41F9O9 — CID 23241286

IUPAC[(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OC[C@@H]1[C@@H](C)[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C[C@H]1[C@@H](C)COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H41F9O9/c1-24(22-56-32(50)35(53-3,38(41,42)43)26-15-9-6-10-16-26)29-21-31(58-34(52)37(55-5,40(47,48)49)28-19-13-8-14-20-28)25(2)30(29)23-57-33(51)36(54-4,39(44,45)46)27-17-11-7-12-18-27/h6-20,24-25,29-31H,21-23H2,1-5H3/t24-,25+,29-,30+,31-,35-,36-,37-/m0/s1
InChIKeyNSXPRDTZBLAXFZ-RLUDEEABSA-N
MW836.74 g/mol
LogP8.21
Rot. Bonds15

About [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23241286) has the molecular formula C40H41F9O9 and a molecular weight of 836.74 g/mol. Its IUPAC name is [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23241286
Molecular FormulaC40H41F9O9
Molecular Weight836.74 g/mol
Exact Mass836.26
IUPAC Name[(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OC[C@@H]1[C@@H](C)[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C[C@H]1[C@@H](C)COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H41F9O9/c1-24(22-56-32(50)35(53-3,38(41,42)43)26-15-9-6-10-16-26)29-21-31(58-34(52)37(55-5,40(47,48)49)28-19-13-8-14-20-28)25(2)30(29)23-57-33(51)36(54-4,39(44,45)46)27-17-11-7-12-18-27/h6-20,24-25,29-31H,21-23H2,1-5H3/t24-,25+,29-,30+,31-,35-,36-,37-/m0/s1
InChIKeyNSXPRDTZBLAXFZ-RLUDEEABSA-N
XLogP8.21
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.74
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23241286) is [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)OC[C@@H]1[C@@H](C)[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C[C@H]1[C@@H](C)COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is NSXPRDTZBLAXFZ-RLUDEEABSA-N. The full InChI is InChI=1S/C40H41F9O9/c1-24(22-56-32(50)35(53-3,38(41,42)43)26-15-9-6-10-16-26)29-21-31(58-34(52)37(55-5,40(47,48)49)28-19-13-8-14-20-28)25(2)30(29)23-57-33(51)36(54-4,39(44,45)46)27-17-11-7-12-18-27/h6-20,24-25,29-31H,21-23H2,1-5H3/t24-,25+,29-,30+,31-,35-,36-,37-/m0/s1.
What are the key properties of [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 836.74 g/mol, XLogP of 8.21, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S)-2-methyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5-[(2R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropan-2-yl]cyclopentyl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23241286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).