(3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one

C20H17Cl3O3 — CID 122214413

IUPAC(3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one
SMILESCOc1ccc([C@H]2C=C(C(Cl)(Cl)Cl)OC(=O)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H17Cl3O3/c1-25-15-9-7-14(8-10-15)16-12-18(20(21,22)23)26-19(24)17(16)11-13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3/t16-,17+/m1/s1
InChIKeyYLTPSRUOZULWQR-SJORKVTESA-N
MW411.71 g/mol
LogP5.45
Rot. Bonds4

About (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one

(3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one (PubChem CID 122214413) has the molecular formula C20H17Cl3O3 and a molecular weight of 411.71 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one
PubChem CID122214413
Molecular FormulaC20H17Cl3O3
Molecular Weight411.71 g/mol
Exact Mass410.02
IUPAC Name(3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one
SMILESCOc1ccc([C@H]2C=C(C(Cl)(Cl)Cl)OC(=O)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H17Cl3O3/c1-25-15-9-7-14(8-10-15)16-12-18(20(21,22)23)26-19(24)17(16)11-13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3/t16-,17+/m1/s1
InChIKeyYLTPSRUOZULWQR-SJORKVTESA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.71
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
CID 122214418
(3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one
CID 102194616
(3S,4R)-3-ethyl-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydropyran-2-one
CID 102386205
(3R,4S)-3-ethyl-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydropyran-2-one
CID 101394052
ethyl (3R,4R)-3-benzyl-6-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydropyran-4-carboxylate
CID 102262597
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(5R,6S)-1,3,5-tribenzyl-6-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 166443703
(3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
CID 134952089
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one
CID 118631978
(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
CID 134938886
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The IUPAC name of (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one (CID 122214413) is (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one.
What is the SMILES notation for (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The canonical SMILES for (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one is COc1ccc([C@H]2C=C(C(Cl)(Cl)Cl)OC(=O)[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The InChIKey is YLTPSRUOZULWQR-SJORKVTESA-N. The full InChI is InChI=1S/C20H17Cl3O3/c1-25-15-9-7-14(8-10-15)16-12-18(20(21,22)23)26-19(24)17(16)11-13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one?
(3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one has a molecular weight of 411.71 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-4-(4-methoxyphenyl)-6-(trichloromethyl)-3,4-dihydropyran-2-one is sourced from PubChem (CID 122214413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).