(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde

C12H14O5 — CID 132574699

IUPAC(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
SMILESCOc1ccc([C@@H]2OC[C@@H](O)[C@H](C=O)O2)cc1
InChIInChI=1S/C12H14O5/c1-15-9-4-2-8(3-5-9)12-16-7-10(14)11(6-13)17-12/h2-6,10-12,14H,7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyWEEUNSUCKVNZRS-GRYCIOLGSA-N
MW238.24 g/mol
LogP0.67
Rot. Bonds3

About (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde

(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde (PubChem CID 132574699) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
PubChem CID132574699
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
SMILESCOc1ccc([C@@H]2OC[C@@H](O)[C@H](C=O)O2)cc1
InChIInChI=1S/C12H14O5/c1-15-9-4-2-8(3-5-9)12-16-7-10(14)11(6-13)17-12/h2-6,10-12,14H,7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyWEEUNSUCKVNZRS-GRYCIOLGSA-N
XLogP0.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde (CID 132574699) is (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde is COc1ccc([C@@H]2OC[C@@H](O)[C@H](C=O)O2)cc1.
What is the InChIKey of (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde?
The InChIKey is WEEUNSUCKVNZRS-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-9-4-2-8(3-5-9)12-16-7-10(14)11(6-13)17-12/h2-6,10-12,14H,7H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde?
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde has a molecular weight of 238.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 132574699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).