[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C28H39F3O8 — CID 90107671

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCC(CO)(CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C28H39F3O8/c1-27(16-32,17-33)18-39-26(37)10-5-3-2-4-9-22-23(25(36)14-24(22)35)12-11-20(34)15-38-21-8-6-7-19(13-21)28(29,30)31/h2,4,6-8,11-13,20,22-25,32-36H,3,5,9-10,14-18H2,1H3/b4-2+,12-11+/t20-,22-,23-,24+,25-/m1/s1
InChIKeyKDOUBHXASQQOQI-HTGLSFHBSA-N
MW560.61 g/mol
LogP3.01
Rot. Bonds15

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 90107671) has the molecular formula C28H39F3O8 and a molecular weight of 560.61 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID90107671
Molecular FormulaC28H39F3O8
Molecular Weight560.61 g/mol
Exact Mass560.26
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCC(CO)(CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C28H39F3O8/c1-27(16-32,17-33)18-39-26(37)10-5-3-2-4-9-22-23(25(36)14-24(22)35)12-11-20(34)15-38-21-8-6-7-19(13-21)28(29,30)31/h2,4,6-8,11-13,20,22-25,32-36H,3,5,9-10,14-18H2,1H3/b4-2+,12-11+/t20-,22-,23-,24+,25-/m1/s1
InChIKeyKDOUBHXASQQOQI-HTGLSFHBSA-N
XLogP3.01
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

2-oxoethyl (Z)-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 175855466
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 (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-[(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
3-(dihydroxyamino)oxypropyl (Z)-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 70669019
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-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 90107671) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is CC(CO)(CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is KDOUBHXASQQOQI-HTGLSFHBSA-N. The full InChI is InChI=1S/C28H39F3O8/c1-27(16-32,17-33)18-39-26(37)10-5-3-2-4-9-22-23(25(36)14-24(22)35)12-11-20(34)15-38-21-8-6-7-19(13-21)28(29,30)31/h2,4,6-8,11-13,20,22-25,32-36H,3,5,9-10,14-18H2,1H3/b4-2+,12-11+/t20-,22-,23-,24+,25-/m1/s1.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 560.61 g/mol, XLogP of 3.01, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90107671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).