(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol

C17H21F3O4 — CID 71157349

IUPAC(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
SMILESC[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/C17H21F3O4/c1-10-14(16(23)8-15(10)22)6-5-12(21)9-24-13-4-2-3-11(7-13)17(18,19)20/h2-7,10,12,14-16,21-23H,8-9H2,1H3/b6-5+/t10-,12+,14-,15+,16-/m1/s1
InChIKeyZNIKDWKWXRYMOC-DFOMVWSESA-N
MW346.35 g/mol
LogP2.38
Rot. Bonds5

About (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol

(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol (PubChem CID 71157349) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
PubChem CID71157349
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
SMILESC[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/C17H21F3O4/c1-10-14(16(23)8-15(10)22)6-5-12(21)9-24-13-4-2-3-11(7-13)17(18,19)20/h2-7,10,12,14-16,21-23H,8-9H2,1H3/b6-5+/t10-,12+,14-,15+,16-/m1/s1
InChIKeyZNIKDWKWXRYMOC-DFOMVWSESA-N
XLogP2.38
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157221
4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
CID 162589060
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
CID 58289073
(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
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(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
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
CID 53394689
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol (CID 71157349) is (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol is 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 (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol?
The InChIKey is ZNIKDWKWXRYMOC-DFOMVWSESA-N. The full InChI is InChI=1S/C17H21F3O4/c1-10-14(16(23)8-15(10)22)6-5-12(21)9-24-13-4-2-3-11(7-13)17(18,19)20/h2-7,10,12,14-16,21-23H,8-9H2,1H3/b6-5+/t10-,12+,14-,15+,16-/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol has a molecular weight of 346.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol is sourced from PubChem (CID 71157349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).