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

C20H19ClO5 — CID 91251099

IUPAC4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid
SMILESO=C(O)C=CC[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIInChI=1S/C20H19ClO5/c21-16-9-3-1-7-14(16)20-25-12-13(6-5-11-18(23)24)19(26-20)15-8-2-4-10-17(15)22/h1-5,7-11,13,19-20,22H,6,12H2,(H,23,24)/t13-,19+,20+/m1/s1
InChIKeyDHECWLPXONQYHU-CWVNLOTRSA-N
MW374.82 g/mol
LogP4.48
Rot. Bonds5

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

4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid (PubChem CID 91251099) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid
PubChem CID91251099
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid
SMILESO=C(O)C=CC[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIInChI=1S/C20H19ClO5/c21-16-9-3-1-7-14(16)20-25-12-13(6-5-11-18(23)24)19(26-20)15-8-2-4-10-17(15)22/h1-5,7-11,13,19-20,22H,6,12H2,(H,23,24)/t13-,19+,20+/m1/s1
InChIKeyDHECWLPXONQYHU-CWVNLOTRSA-N
XLogP4.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid with MolForge

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Related Compounds

rel-(4Z)-6-((2R,4R,5S)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl)-4-hexenoic acid
CID 6438399
(Z)-6-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 6604763
(E)-6-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 23654676
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
6-[2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-4-hexenoic acid
CID 4330476
(Z)-6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 44208897
(E)-6-[(2R,4R,5S)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 68516377
(E)-6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 6071382
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 58360174
(Z)-6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 58360190
(Z)-6-[(2S,4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 68245778
(Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 70372738

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid?
The IUPAC name of 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid (CID 91251099) is 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid.
What is the SMILES notation for 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid?
The canonical SMILES for 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid is O=C(O)C=CC[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O.
What is the InChIKey of 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid?
The InChIKey is DHECWLPXONQYHU-CWVNLOTRSA-N. The full InChI is InChI=1S/C20H19ClO5/c21-16-9-3-1-7-14(16)20-25-12-13(6-5-11-18(23)24)19(26-20)15-8-2-4-10-17(15)22/h1-5,7-11,13,19-20,22H,6,12H2,(H,23,24)/t13-,19+,20+/m1/s1.
What are the key properties of 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid?
4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid has a molecular weight of 374.82 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]but-2-enoic acid is sourced from PubChem (CID 91251099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).