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

C7H12O4 — CID 14101922

IUPAC(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)OC[C@@H](O)[C@H](C=O)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(9)6(3-8)11-7/h3,5-6,9H,4H2,1-2H3/t5-,6+/m1/s1
InChIKeyQLRLEMHOPJRJNM-RITPCOANSA-N
MW160.17 g/mol
LogP-0.30
Rot. Bonds1

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

(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 14101922) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID14101922
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)OC[C@@H](O)[C@H](C=O)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(9)6(3-8)11-7/h3,5-6,9H,4H2,1-2H3/t5-,6+/m1/s1
InChIKeyQLRLEMHOPJRJNM-RITPCOANSA-N
XLogP-0.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
2,2-dimethyl-1,3-dioxolan-4-ol;methanol
CID 70486322
(4S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-1,3-dioxolane
CID 89090378
(6R,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carbaldehyde
CID 131057504
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 119087566

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 14101922) is (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is CC1(C)OC[C@@H](O)[C@H](C=O)O1.
What is the InChIKey of (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is QLRLEMHOPJRJNM-RITPCOANSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2)10-4-5(9)6(3-8)11-7/h3,5-6,9H,4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 160.17 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 14101922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).