(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde

C12H14O3 — CID 14813357

IUPAC(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@H](c2ccccc2)[C@@H](C=O)O1
InChIInChI=1S/C12H14O3/c1-12(2)14-10(8-13)11(15-12)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-,11-/m1/s1
InChIKeyJMFXIHLPZYKSNX-GHMZBOCLSA-N
MW206.24 g/mol
LogP2.08
Rot. Bonds2

About (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 14813357) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde
PubChem CID14813357
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@H](c2ccccc2)[C@@H](C=O)O1
InChIInChI=1S/C12H14O3/c1-12(2)14-10(8-13)11(15-12)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-,11-/m1/s1
InChIKeyJMFXIHLPZYKSNX-GHMZBOCLSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde (CID 14813357) is (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde is CC1(C)O[C@H](c2ccccc2)[C@@H](C=O)O1.
What is the InChIKey of (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is JMFXIHLPZYKSNX-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)14-10(8-13)11(15-12)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-,11-/m1/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 14813357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).