(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one

C20H17Cl3O3 — CID 122214418

IUPAC(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
SMILESCOc1ccc(C[C@@H]2C(=O)OC(C(Cl)(Cl)Cl)=C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H17Cl3O3/c1-25-15-9-7-13(8-10-15)11-17-16(14-5-3-2-4-6-14)12-18(20(21,22)23)26-19(17)24/h2-10,12,16-17H,11H2,1H3/t16-,17+/m1/s1
InChIKeySUQYBRTXAPRIMW-SJORKVTESA-N
MW411.71 g/mol
LogP5.45
Rot. Bonds4

About (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one

(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one (PubChem CID 122214418) has the molecular formula C20H17Cl3O3 and a molecular weight of 411.71 g/mol. Its IUPAC name is (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
PubChem CID122214418
Molecular FormulaC20H17Cl3O3
Molecular Weight411.71 g/mol
Exact Mass410.02
IUPAC Name(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
SMILESCOc1ccc(C[C@@H]2C(=O)OC(C(Cl)(Cl)Cl)=C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H17Cl3O3/c1-25-15-9-7-13(8-10-15)11-17-16(14-5-3-2-4-6-14)12-18(20(21,22)23)26-19(17)24/h2-10,12,16-17H,11H2,1H3/t16-,17+/m1/s1
InChIKeySUQYBRTXAPRIMW-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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The IUPAC name of (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one (CID 122214418) is (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one.
What is the SMILES notation for (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The canonical SMILES for (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one is COc1ccc(C[C@@H]2C(=O)OC(C(Cl)(Cl)Cl)=C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
The InChIKey is SUQYBRTXAPRIMW-SJORKVTESA-N. The full InChI is InChI=1S/C20H17Cl3O3/c1-25-15-9-7-13(8-10-15)11-17-16(14-5-3-2-4-6-14)12-18(20(21,22)23)26-19(17)24/h2-10,12,16-17H,11H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one?
(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-phenyl-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-[(4-methoxyphenyl)methyl]-4-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one is sourced from PubChem (CID 122214418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).