3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

C26H39NO8 — CID 24829808

IUPAC3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOc1ccc(C2O[C@@H](C(=O)OC(=O)C(C)(C)C)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C26H39NO8/c1-15(2)13-18-20(22(28)34-23(29)25(3,4)5)33-21(27(18)24(30)35-26(6,7)8)17-12-11-16(31-9)14-19(17)32-10/h11-12,14-15,18,20-21H,13H2,1-10H3/t18-,20+,21?/m0/s1
InChIKeyZNMBXGCNSUYHJK-PALXJHBUSA-N
MW493.60 g/mol
LogP4.87
Rot. Bonds6

About 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 24829808) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID24829808
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOc1ccc(C2O[C@@H](C(=O)OC(=O)C(C)(C)C)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C26H39NO8/c1-15(2)13-18-20(22(28)34-23(29)25(3,4)5)33-21(27(18)24(30)35-26(6,7)8)17-12-11-16(31-9)14-19(17)32-10/h11-12,14-15,18,20-21H,13H2,1-10H3/t18-,20+,21?/m0/s1
InChIKeyZNMBXGCNSUYHJK-PALXJHBUSA-N
XLogP4.87
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 24829808) is 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is COc1ccc(C2O[C@@H](C(=O)OC(=O)C(C)(C)C)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is ZNMBXGCNSUYHJK-PALXJHBUSA-N. The full InChI is InChI=1S/C26H39NO8/c1-15(2)13-18-20(22(28)34-23(29)25(3,4)5)33-21(27(18)24(30)35-26(6,7)8)17-12-11-16(31-9)14-19(17)32-10/h11-12,14-15,18,20-21H,13H2,1-10H3/t18-,20+,21?/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 493.60 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 24829808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).