(1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol

C26H37F3O5 — CID 163651372

IUPAC(1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol
SMILESCC(C)OCCCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H37F3O5/c1-18(2)33-14-7-5-3-4-6-11-22-23(25(32)16-24(22)31)13-12-20(30)17-34-21-10-8-9-19(15-21)26(27,28)29/h4,6,8-10,12-13,15,18,20,22-25,30-32H,3,5,7,11,14,16-17H2,1-2H3/b6-4-,13-12+/t20-,22-,23?,24+,25-/m1/s1
InChIKeyIMNUVINIPDCORJ-APTIOTQASA-N
MW486.57 g/mol
LogP4.90
Rot. Bonds13

About (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol

(1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol (PubChem CID 163651372) has the molecular formula C26H37F3O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol
PubChem CID163651372
Molecular FormulaC26H37F3O5
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name(1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol
SMILESCC(C)OCCCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H37F3O5/c1-18(2)33-14-7-5-3-4-6-11-22-23(25(32)16-24(22)31)13-12-20(30)17-34-21-10-8-9-19(15-21)26(27,28)29/h4,6,8-10,12-13,15,18,20,22-25,30-32H,3,5,7,11,14,16-17H2,1-2H3/b6-4-,13-12+/t20-,22-,23?,24+,25-/m1/s1
InChIKeyIMNUVINIPDCORJ-APTIOTQASA-N
XLogP4.90
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol (CID 163651372) is (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol is CC(C)OCCCC/C=C\C[C@@H]1C(/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,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol?
The InChIKey is IMNUVINIPDCORJ-APTIOTQASA-N. The full InChI is InChI=1S/C26H37F3O5/c1-18(2)33-14-7-5-3-4-6-11-22-23(25(32)16-24(22)31)13-12-20(30)17-34-21-10-8-9-19(15-21)26(27,28)29/h4,6,8-10,12-13,15,18,20,22-25,30-32H,3,5,7,11,14,16-17H2,1-2H3/b6-4-,13-12+/t20-,22-,23?,24+,25-/m1/s1.
What are the key properties of (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol?
(1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol has a molecular weight of 486.57 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 163651372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).