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

C22H21F3O5 — CID 58360174

IUPAC(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cc(F)c(F)c(F)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C22H21F3O5/c23-16-10-14(11-17(24)20(16)25)22-29-12-13(6-2-1-3-9-19(27)28)21(30-22)15-7-4-5-8-18(15)26/h1-2,4-5,7-8,10-11,13,21-22,26H,3,6,9,12H2,(H,27,28)/b2-1-/t13-,21+,22+/m1/s1
InChIKeyPDJBAVMUPIRYGX-HRKSNTSFSA-N
MW422.40 g/mol
LogP5.02
Rot. Bonds7

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

(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 58360174) has the molecular formula C22H21F3O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID58360174
Molecular FormulaC22H21F3O5
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cc(F)c(F)c(F)c2)O[C@@H]1c1ccccc1O
InChIInChI=1S/C22H21F3O5/c23-16-10-14(11-17(24)20(16)25)22-29-12-13(6-2-1-3-9-19(27)28)21(30-22)15-7-4-5-8-18(15)26/h1-2,4-5,7-8,10-11,13,21-22,26H,3,6,9,12H2,(H,27,28)/b2-1-/t13-,21+,22+/m1/s1
InChIKeyPDJBAVMUPIRYGX-HRKSNTSFSA-N
XLogP5.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 58360174) is (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cc(F)c(F)c(F)c2)O[C@@H]1c1ccccc1O.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is PDJBAVMUPIRYGX-HRKSNTSFSA-N. The full InChI is InChI=1S/C22H21F3O5/c23-16-10-14(11-17(24)20(16)25)22-29-12-13(6-2-1-3-9-19(27)28)21(30-22)15-7-4-5-8-18(15)26/h1-2,4-5,7-8,10-11,13,21-22,26H,3,6,9,12H2,(H,27,28)/b2-1-/t13-,21+,22+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 422.40 g/mol, XLogP of 5.02, 7 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-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 58360174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).