(1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol

C20H25F3O6 — CID 155818504

IUPAC(1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol
SMILESO[C@H](/C=C/[C@@H]1[C@@H](CC2OCCO2)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3O6/c21-20(22,23)12-2-1-3-14(8-12)29-11-13(24)4-5-15-16(18(26)10-17(15)25)9-19-27-6-7-28-19/h1-5,8,13,15-19,24-26H,6-7,9-11H2/b5-4+/t13-,15-,16-,17-,18+/m1/s1
InChIKeyRZJABMDKVIZHDL-IJJZNVCXSA-N
MW418.41 g/mol
LogP2.12
Rot. Bonds7

About (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol

(1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol (PubChem CID 155818504) has the molecular formula C20H25F3O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol
PubChem CID155818504
Molecular FormulaC20H25F3O6
Molecular Weight418.41 g/mol
Exact Mass418.16
IUPAC Name(1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol
SMILESO[C@H](/C=C/[C@@H]1[C@@H](CC2OCCO2)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3O6/c21-20(22,23)12-2-1-3-14(8-12)29-11-13(24)4-5-15-16(18(26)10-17(15)25)9-19-27-6-7-28-19/h1-5,8,13,15-19,24-26H,6-7,9-11H2/b5-4+/t13-,15-,16-,17-,18+/m1/s1
InChIKeyRZJABMDKVIZHDL-IJJZNVCXSA-N
XLogP2.12
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol (CID 155818504) is (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol is O[C@H](/C=C/[C@@H]1[C@@H](CC2OCCO2)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol?
The InChIKey is RZJABMDKVIZHDL-IJJZNVCXSA-N. The full InChI is InChI=1S/C20H25F3O6/c21-20(22,23)12-2-1-3-14(8-12)29-11-13(24)4-5-15-16(18(26)10-17(15)25)9-19-27-6-7-28-19/h1-5,8,13,15-19,24-26H,6-7,9-11H2/b5-4+/t13-,15-,16-,17-,18+/m1/s1.
What are the key properties of (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol?
(1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol has a molecular weight of 418.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-4-(1,3-dioxolan-2-ylmethyl)-5-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 155818504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).