propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate

C26H33F3O8 — CID 155669651

IUPACpropan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate
SMILESCC(C)OC(=O)CCCC1OC1C[C@H]1C(=O)C[C@@H](O)[C@@H]1[C@H]1OC1[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H33F3O8/c1-13(2)35-22(33)8-4-7-20-21(36-20)10-16-17(30)11-18(31)23(16)25-24(37-25)19(32)12-34-15-6-3-5-14(9-15)26(27,28)29/h3,5-6,9,13,16,18-21,23-25,31-32H,4,7-8,10-12H2,1-2H3/t16-,18+,19-,20?,21?,23+,24?,25+/m0/s1
InChIKeyWTHHPWDXAMSUKP-BDRMKLKHSA-N
MW530.54 g/mol
LogP3.06
Rot. Bonds12

About propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate

propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate (PubChem CID 155669651) has the molecular formula C26H33F3O8 and a molecular weight of 530.54 g/mol. Its IUPAC name is propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate
PubChem CID155669651
Molecular FormulaC26H33F3O8
Molecular Weight530.54 g/mol
Exact Mass530.21
IUPAC Namepropan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate
SMILESCC(C)OC(=O)CCCC1OC1C[C@H]1C(=O)C[C@@H](O)[C@@H]1[C@H]1OC1[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H33F3O8/c1-13(2)35-22(33)8-4-7-20-21(36-20)10-16-17(30)11-18(31)23(16)25-24(37-25)19(32)12-34-15-6-3-5-14(9-15)26(27,28)29/h3,5-6,9,13,16,18-21,23-25,31-32H,4,7-8,10-12H2,1-2H3/t16-,18+,19-,20?,21?,23+,24?,25+/m0/s1
InChIKeyWTHHPWDXAMSUKP-BDRMKLKHSA-N
XLogP3.06
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate with MolForge

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Related Compounds

propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate
CID 155669645
propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
CID 162600873
propan-2-yl (E)-7-[(1R)-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 66692348
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 66887852
propan-2-yl 7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 91540078
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 170904956

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate?
The IUPAC name of propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate (CID 155669651) is propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate.
What is the SMILES notation for propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate?
The canonical SMILES for propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate is CC(C)OC(=O)CCCC1OC1C[C@H]1C(=O)C[C@@H](O)[C@@H]1[C@H]1OC1[C@@H](O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate?
The InChIKey is WTHHPWDXAMSUKP-BDRMKLKHSA-N. The full InChI is InChI=1S/C26H33F3O8/c1-13(2)35-22(33)8-4-7-20-21(36-20)10-16-17(30)11-18(31)23(16)25-24(37-25)19(32)12-34-15-6-3-5-14(9-15)26(27,28)29/h3,5-6,9,13,16,18-21,23-25,31-32H,4,7-8,10-12H2,1-2H3/t16-,18+,19-,20?,21?,23+,24?,25+/m0/s1.
What are the key properties of propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate?
propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate has a molecular weight of 530.54 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 155669651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).