(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid

C23H25ClO5 — CID 58360158

IUPAC(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIInChI=1S/C23H25ClO5/c24-19-12-7-5-10-17(19)23-28-15-16(9-3-1-2-4-14-21(26)27)22(29-23)18-11-6-8-13-20(18)25/h1,3,5-8,10-13,16,22-23,25H,2,4,9,14-15H2,(H,26,27)/b3-1-/t16-,22+,23+/m1/s1
InChIKeyMMNIBCYAIIJADC-YURAOWGRSA-N
MW416.90 g/mol
LogP5.65
Rot. Bonds8

About (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid

(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid (PubChem CID 58360158) has the molecular formula C23H25ClO5 and a molecular weight of 416.90 g/mol. Its IUPAC name is (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
PubChem CID58360158
Molecular FormulaC23H25ClO5
Molecular Weight416.90 g/mol
Exact Mass416.14
IUPAC Name(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIInChI=1S/C23H25ClO5/c24-19-12-7-5-10-17(19)23-28-15-16(9-3-1-2-4-14-21(26)27)22(29-23)18-11-6-8-13-20(18)25/h1,3,5-8,10-13,16,22-23,25H,2,4,9,14-15H2,(H,26,27)/b3-1-/t16-,22+,23+/m1/s1
InChIKeyMMNIBCYAIIJADC-YURAOWGRSA-N
XLogP5.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.90
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 75965547
4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid
CID 91251099
6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 76733830
6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91232915
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 52932813
6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385583
6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 123274552
(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 123268814
(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 70390766
6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385262

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid (CID 58360158) is (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O.
What is the InChIKey of (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
The InChIKey is MMNIBCYAIIJADC-YURAOWGRSA-N. The full InChI is InChI=1S/C23H25ClO5/c24-19-12-7-5-10-17(19)23-28-15-16(9-3-1-2-4-14-21(26)27)22(29-23)18-11-6-8-13-20(18)25/h1,3,5-8,10-13,16,22-23,25H,2,4,9,14-15H2,(H,26,27)/b3-1-/t16-,22+,23+/m1/s1.
What are the key properties of (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid has a molecular weight of 416.90 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 58360158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).