4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid

C14H16O5 — CID 71336233

IUPAC4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
SMILESO=C(O)CC=CC1OC(c2ccccc2)OCC1O
InChIInChI=1S/C14H16O5/c15-11-9-18-14(10-5-2-1-3-6-10)19-12(11)7-4-8-13(16)17/h1-7,11-12,14-15H,8-9H2,(H,16,17)
InChIKeyBCDGIRPFIVUJTF-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.49
Rot. Bonds4

About 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid

4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid (PubChem CID 71336233) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
PubChem CID71336233
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
SMILESO=C(O)CC=CC1OC(c2ccccc2)OCC1O
InChIInChI=1S/C14H16O5/c15-11-9-18-14(10-5-2-1-3-6-10)19-12(11)7-4-8-13(16)17/h1-7,11-12,14-15H,8-9H2,(H,16,17)
InChIKeyBCDGIRPFIVUJTF-UHFFFAOYSA-N
XLogP1.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261
(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol
CID 45257846
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate;methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
CID 159075951
ethyl (E)-3-[(2R,3R)-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]oxiran-2-yl]prop-2-enoate
CID 11278641
(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 59273175
(Z)-6-[(2S,4S,5R)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 59273161
(E)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 121465119

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid?
The IUPAC name of 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid (CID 71336233) is 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid.
What is the SMILES notation for 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid?
The canonical SMILES for 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid is O=C(O)CC=CC1OC(c2ccccc2)OCC1O.
What is the InChIKey of 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid?
The InChIKey is BCDGIRPFIVUJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c15-11-9-18-14(10-5-2-1-3-6-10)19-12(11)7-4-8-13(16)17/h1-7,11-12,14-15H,8-9H2,(H,16,17).
What are the key properties of 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid?
4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid is sourced from PubChem (CID 71336233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).