(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C17H19F3O5 — CID 52935119

IUPAC(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](C(F)(F)F)O[C@@H]1c1ccccc1O
InChIInChI=1S/C17H19F3O5/c18-17(19,20)16-24-10-11(6-2-1-3-9-14(22)23)15(25-16)12-7-4-5-8-13(12)21/h1-2,4-5,7-8,11,15-16,21H,3,6,9-10H2,(H,22,23)/b2-1-/t11-,15+,16+/m1/s1
InChIKeyANFRHKJQTNHGIC-LARHIVTESA-N
MW360.33 g/mol
LogP3.80
Rot. Bonds6

About (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 52935119) has the molecular formula C17H19F3O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID52935119
Molecular FormulaC17H19F3O5
Molecular Weight360.33 g/mol
Exact Mass360.12
IUPAC Name(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](C(F)(F)F)O[C@@H]1c1ccccc1O
InChIInChI=1S/C17H19F3O5/c18-17(19,20)16-24-10-11(6-2-1-3-9-14(22)23)15(25-16)12-7-4-5-8-13(12)21/h1-2,4-5,7-8,11,15-16,21H,3,6,9-10H2,(H,22,23)/b2-1-/t11-,15+,16+/m1/s1
InChIKeyANFRHKJQTNHGIC-LARHIVTESA-N
XLogP3.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 52935119) is (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](C(F)(F)F)O[C@@H]1c1ccccc1O.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is ANFRHKJQTNHGIC-LARHIVTESA-N. The full InChI is InChI=1S/C17H19F3O5/c18-17(19,20)16-24-10-11(6-2-1-3-9-14(22)23)15(25-16)12-7-4-5-8-13(12)21/h1-2,4-5,7-8,11,15-16,21H,3,6,9-10H2,(H,22,23)/b2-1-/t11-,15+,16+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 360.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 52935119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).