(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one

C17H19Cl3O2 — CID 134951603

IUPAC(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
SMILESCCCCC[C@@H]1C=C(C(Cl)(Cl)Cl)OC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H19Cl3O2/c1-2-3-5-10-13-11-14(17(18,19)20)22-16(21)15(13)12-8-6-4-7-9-12/h4,6-9,11,13,15H,2-3,5,10H2,1H3/t13-,15+/m1/s1
InChIKeyUGKUXJCQOLUMTK-HIFRSBDPSA-N
MW361.70 g/mol
LogP5.78
Rot. Bonds5

About (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one

(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one (PubChem CID 134951603) has the molecular formula C17H19Cl3O2 and a molecular weight of 361.70 g/mol. Its IUPAC name is (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
PubChem CID134951603
Molecular FormulaC17H19Cl3O2
Molecular Weight361.70 g/mol
Exact Mass360.05
IUPAC Name(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
SMILESCCCCC[C@@H]1C=C(C(Cl)(Cl)Cl)OC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H19Cl3O2/c1-2-3-5-10-13-11-14(17(18,19)20)22-16(21)15(13)12-8-6-4-7-9-12/h4,6-9,11,13,15H,2-3,5,10H2,1H3/t13-,15+/m1/s1
InChIKeyUGKUXJCQOLUMTK-HIFRSBDPSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.70
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The IUPAC name of (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one (CID 134951603) is (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one.
What is the SMILES notation for (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The canonical SMILES for (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one is CCCCC[C@@H]1C=C(C(Cl)(Cl)Cl)OC(=O)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The InChIKey is UGKUXJCQOLUMTK-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H19Cl3O2/c1-2-3-5-10-13-11-14(17(18,19)20)22-16(21)15(13)12-8-6-4-7-9-12/h4,6-9,11,13,15H,2-3,5,10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one has a molecular weight of 361.70 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one is sourced from PubChem (CID 134951603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).