cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol

C17H19F3O3 — CID 162589060

IUPACcis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
SMILESC=C1C[C@H](O)C[C@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3O3/c1-11-7-15(22)8-12(11)5-6-14(21)10-23-16-4-2-3-13(9-16)17(18,19)20/h2-6,9,12,14-15,21-22H,1,7-8,10H2/b6-5+/t12-,14-,15+/m1/s1
InChIKeyHORCNYUGIUCXMQ-ZBRHRRKMSA-N
MW328.33 g/mol
LogP3.33
Rot. Bonds5

About cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol

cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol (PubChem CID 162589060) has the molecular formula C17H19F3O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
PubChem CID162589060
Molecular FormulaC17H19F3O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Namecis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
SMILESC=C1C[C@H](O)C[C@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3O3/c1-11-7-15(22)8-12(11)5-6-14(21)10-23-16-4-2-3-13(9-16)17(18,19)20/h2-6,9,12,14-15,21-22H,1,7-8,10H2/b6-5+/t12-,14-,15+/m1/s1
InChIKeyHORCNYUGIUCXMQ-ZBRHRRKMSA-N
XLogP3.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157349
(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
CID 58289073
2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
CID 148799134
(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 123330690
4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
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
[(3aS,4S,5S,6aR)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 156597023
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol?
The IUPAC name of cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol (CID 162589060) is cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol is C=C1C[C@H](O)C[C@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol?
The InChIKey is HORCNYUGIUCXMQ-ZBRHRRKMSA-N. The full InChI is InChI=1S/C17H19F3O3/c1-11-7-15(22)8-12(11)5-6-14(21)10-23-16-4-2-3-13(9-16)17(18,19)20/h2-6,9,12,14-15,21-22H,1,7-8,10H2/b6-5+/t12-,14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol?
cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol has a molecular weight of 328.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol is sourced from PubChem (CID 162589060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).