propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C32H49F3O6Si — CID 134990693

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C32H49F3O6Si/c1-22(2)40-30(38)16-11-9-8-10-15-26-27(29(37)20-28(26)36)18-17-25(41-42(6,7)31(3,4)5)21-39-24-14-12-13-23(19-24)32(33,34)35/h8,10,12-14,17-19,22,25-29,36-37H,9,11,15-16,20-21H2,1-7H3/b10-8-,18-17+/t25-,26-,27-,28+,29-/m1/s1
InChIKeyDJAZMFDMPPEAQI-PXZLHHDGSA-N
MW614.82 g/mol
LogP7.46
Rot. Bonds14

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 134990693) has the molecular formula C32H49F3O6Si and a molecular weight of 614.82 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID134990693
Molecular FormulaC32H49F3O6Si
Molecular Weight614.82 g/mol
Exact Mass614.33
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C32H49F3O6Si/c1-22(2)40-30(38)16-11-9-8-10-15-26-27(29(37)20-28(26)36)18-17-25(41-42(6,7)31(3,4)5)21-39-24-14-12-13-23(19-24)32(33,34)35/h8,10,12-14,17-19,22,25-29,36-37H,9,11,15-16,20-21H2,1-7H3/b10-8-,18-17+/t25-,26-,27-,28+,29-/m1/s1
InChIKeyDJAZMFDMPPEAQI-PXZLHHDGSA-N
XLogP7.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 134990693) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is DJAZMFDMPPEAQI-PXZLHHDGSA-N. The full InChI is InChI=1S/C32H49F3O6Si/c1-22(2)40-30(38)16-11-9-8-10-15-26-27(29(37)20-28(26)36)18-17-25(41-42(6,7)31(3,4)5)21-39-24-14-12-13-23(19-24)32(33,34)35/h8,10,12-14,17-19,22,25-29,36-37H,9,11,15-16,20-21H2,1-7H3/b10-8-,18-17+/t25-,26-,27-,28+,29-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 614.82 g/mol, XLogP of 7.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 134990693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).