(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid

C13H14O5 — CID 70003261

IUPAC(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C13H14O5/c14-10-8-17-13(9-4-2-1-3-5-9)18-11(10)6-7-12(15)16/h1-7,10-11,13-14H,8H2,(H,15,16)/b7-6+/t10-,11+,13?/m1/s1
InChIKeyUISIUGCXCQBKEP-NTRRDSCNSA-N
MW250.25 g/mol
LogP1.10
Rot. Bonds3

About (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid

(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid (PubChem CID 70003261) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
PubChem CID70003261
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C13H14O5/c14-10-8-17-13(9-4-2-1-3-5-9)18-11(10)6-7-12(15)16/h1-7,10-11,13-14H,8H2,(H,15,16)/b7-6+/t10-,11+,13?/m1/s1
InChIKeyUISIUGCXCQBKEP-NTRRDSCNSA-N
XLogP1.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
CID 71336233
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
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(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
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
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
CID 59558876
(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol
CID 45257846
2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
(4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine
CID 167196970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid (CID 70003261) is (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid is O=C(O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O.
What is the InChIKey of (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid?
The InChIKey is UISIUGCXCQBKEP-NTRRDSCNSA-N. The full InChI is InChI=1S/C13H14O5/c14-10-8-17-13(9-4-2-1-3-5-9)18-11(10)6-7-12(15)16/h1-7,10-11,13-14H,8H2,(H,15,16)/b7-6+/t10-,11+,13?/m1/s1.
What are the key properties of (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid?
(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 70003261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).