(4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde

C15H19NO3S — CID 11055477

IUPAC(4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde
SMILESCSc1ccc([C@@H]2OC(C)(C)N(C(C)=O)[C@H]2C=O)cc1
InChIInChI=1S/C15H19NO3S/c1-10(18)16-13(9-17)14(19-15(16,2)3)11-5-7-12(20-4)8-6-11/h5-9,13-14H,1-4H3/t13-,14-/m0/s1
InChIKeyYIHMFUWFTYOZPD-KBPBESRZSA-N
MW293.39 g/mol
LogP2.63
Rot. Bonds3

About (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde

(4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde (PubChem CID 11055477) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde
PubChem CID11055477
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde
SMILESCSc1ccc([C@@H]2OC(C)(C)N(C(C)=O)[C@H]2C=O)cc1
InChIInChI=1S/C15H19NO3S/c1-10(18)16-13(9-17)14(19-15(16,2)3)11-5-7-12(20-4)8-6-11/h5-9,13-14H,1-4H3/t13-,14-/m0/s1
InChIKeyYIHMFUWFTYOZPD-KBPBESRZSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde?
The IUPAC name of (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde (CID 11055477) is (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde?
The canonical SMILES for (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde is CSc1ccc([C@@H]2OC(C)(C)N(C(C)=O)[C@H]2C=O)cc1.
What is the InChIKey of (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde?
The InChIKey is YIHMFUWFTYOZPD-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(18)16-13(9-17)14(19-15(16,2)3)11-5-7-12(20-4)8-6-11/h5-9,13-14H,1-4H3/t13-,14-/m0/s1.
What are the key properties of (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde?
(4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde has a molecular weight of 293.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-acetyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 11055477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).