propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate

C33H33NO7 — CID 11353434

IUPACpropan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCOc1ccc([C@@H]2OC(C)=C(C(=O)OC(C)C)[C@H]2C(=O)N2C(=O)OC[C@@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33NO7/c1-20(2)40-32(36)27-21(3)41-30(24-15-17-25(38-4)18-16-24)29(27)31(35)34-26(19-39-33(34)37)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,20,26,28-30H,19H2,1-4H3/t26-,29-,30+/m1/s1
InChIKeyBLIXGGGCGQECKW-XUEBXJBISA-N
MW555.63 g/mol
LogP5.79
Rot. Bonds8

About propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate

propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 11353434) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate
PubChem CID11353434
Molecular FormulaC33H33NO7
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Namepropan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCOc1ccc([C@@H]2OC(C)=C(C(=O)OC(C)C)[C@H]2C(=O)N2C(=O)OC[C@@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33NO7/c1-20(2)40-32(36)27-21(3)41-30(24-15-17-25(38-4)18-16-24)29(27)31(35)34-26(19-39-33(34)37)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,20,26,28-30H,19H2,1-4H3/t26-,29-,30+/m1/s1
InChIKeyBLIXGGGCGQECKW-XUEBXJBISA-N
XLogP5.79
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate with MolForge

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Related Compounds

(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
CID 102516314
methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate
CID 12007575
(4R)-4-benzhydryl-3-[(2S,3S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 10530066
(4R)-4-benzhydryl-3-[(2R,3R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 11800198
(4R)-4-benzhydryl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 11760765
propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 692892
propan-2-yl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2829425
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4R)-4-benzhydryl-3-(3-methylidenecyclohexanecarbonyl)-1,3-oxazolidin-2-one
CID 11291807
(4R)-4-[(S)-chloro(phenyl)methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 132544961
(4S)-3-[(2R,3S)-2-methyl-3-phenyl-3-trimethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24746063
(4S)-3-[(2R,3S,4S)-5-oxo-2-phenyl-4-propan-2-yloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465070

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate (CID 11353434) is propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate is COc1ccc([C@@H]2OC(C)=C(C(=O)OC(C)C)[C@H]2C(=O)N2C(=O)OC[C@@H]2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is BLIXGGGCGQECKW-XUEBXJBISA-N. The full InChI is InChI=1S/C33H33NO7/c1-20(2)40-32(36)27-21(3)41-30(24-15-17-25(38-4)18-16-24)29(27)31(35)34-26(19-39-33(34)37)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,20,26,28-30H,19H2,1-4H3/t26-,29-,30+/m1/s1.
What are the key properties of propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 11353434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).