[(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate

C27H27NO4S — CID 18651245

IUPAC[(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate
SMILESCSc1ccc([C@@H]2OC(C)(C)N(C(=O)c3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27NO4S/c1-27(2)28(25(29)20-10-6-4-7-11-20)23(18-31-26(30)21-12-8-5-9-13-21)24(32-27)19-14-16-22(33-3)17-15-19/h4-17,23-24H,18H2,1-3H3/t23-,24-/m0/s1
InChIKeyAAXOITPMZSSTCL-ZEQRLZLVSA-N
MW461.58 g/mol
LogP5.58
Rot. Bonds6

About [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate

[(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate (PubChem CID 18651245) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate
PubChem CID18651245
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name[(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate
SMILESCSc1ccc([C@@H]2OC(C)(C)N(C(=O)c3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27NO4S/c1-27(2)28(25(29)20-10-6-4-7-11-20)23(18-31-26(30)21-12-8-5-9-13-21)24(32-27)19-14-16-22(33-3)17-15-19/h4-17,23-24H,18H2,1-3H3/t23-,24-/m0/s1
InChIKeyAAXOITPMZSSTCL-ZEQRLZLVSA-N
XLogP5.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate
CID 24775220
1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 18651243
benzoyl 4-methylsulfanylbenzoate
CID 88817046
4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77392057
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
CID 89096982
CID 89096982
[(2R,3R)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
CID 101110669
(2-methyl-3-phenyl-1,2-oxazolidin-5-yl)methyl benzoate
CID 3660797
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate?
The IUPAC name of [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate (CID 18651245) is [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate.
What is the SMILES notation for [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate?
The canonical SMILES for [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate is CSc1ccc([C@@H]2OC(C)(C)N(C(=O)c3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate?
The InChIKey is AAXOITPMZSSTCL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-27(2)28(25(29)20-10-6-4-7-11-20)23(18-31-26(30)21-12-8-5-9-13-21)24(32-27)19-14-16-22(33-3)17-15-19/h4-17,23-24H,18H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate?
[(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate has a molecular weight of 461.58 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate is sourced from PubChem (CID 18651245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).