(4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one

C21H24O2Se — CID 15349188

IUPAC(4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one
SMILESCC(C)[C@@H]1[C@@H](C[Se]c2ccccc2)OC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24O2Se/c1-15(2)21-18(16-9-5-3-6-10-16)13-20(22)23-19(21)14-24-17-11-7-4-8-12-17/h3-12,15,18-19,21H,13-14H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeySAGQQBGBIVRCFO-ZVDOUQERSA-N
MW387.38 g/mol
LogP3.81
Rot. Bonds5

About (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one

(4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one (PubChem CID 15349188) has the molecular formula C21H24O2Se and a molecular weight of 387.38 g/mol. Its IUPAC name is (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one
PubChem CID15349188
Molecular FormulaC21H24O2Se
Molecular Weight387.38 g/mol
Exact Mass388.09
IUPAC Name(4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one
SMILESCC(C)[C@@H]1[C@@H](C[Se]c2ccccc2)OC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24O2Se/c1-15(2)21-18(16-9-5-3-6-10-16)13-20(22)23-19(21)14-24-17-11-7-4-8-12-17/h3-12,15,18-19,21H,13-14H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeySAGQQBGBIVRCFO-ZVDOUQERSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S,4R)-4-phenyl-2-(phenylselanylmethyl)-3-propan-2-yloxane
CID 15349176
(4R,5R)-5-(hydroxymethyl)-4-phenyloxolan-2-one
CID 25179342
5-(bromomethyl)-4-phenyloxolan-2-one
CID 59051964
4-phenyl-5-prop-2-enyloxolan-2-one
CID 14448606
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058
(4R,5R)-5-methyl-4-phenyloxan-2-one
CID 10607707
4-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 144706053
trans-(3S,4R)-3-phenyl-4-propan-2-ylcyclopentan-1-one
CID 100973232
4-(4-bromophenyl)-5-phenyloxolan-2-one
CID 144706057
(4S,5R)-4-[[dimethyl(phenyl)silyl]methyl]-5-ethyloxolan-2-one
CID 10264713
(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
CID 22216391

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one?
The IUPAC name of (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one (CID 15349188) is (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one.
What is the SMILES notation for (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one?
The canonical SMILES for (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one is CC(C)[C@@H]1[C@@H](C[Se]c2ccccc2)OC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one?
The InChIKey is SAGQQBGBIVRCFO-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H24O2Se/c1-15(2)21-18(16-9-5-3-6-10-16)13-20(22)23-19(21)14-24-17-11-7-4-8-12-17/h3-12,15,18-19,21H,13-14H2,1-2H3/t18-,19+,21-/m0/s1.
What are the key properties of (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one?
(4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one has a molecular weight of 387.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-phenyl-6-(phenylselanylmethyl)-5-propan-2-yloxan-2-one is sourced from PubChem (CID 15349188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).