tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H39NO8S — CID 121342651

IUPACtert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC1[C@@H](CS(=O)(=O)c2ccc(C)cc2)[C@H](CC=O)O[C@@H]1C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1
InChIInChI=1S/C26H39NO8S/c1-17-8-10-19(11-9-17)36(30,31)16-20-21(12-13-28)33-22(23(20)32-7)14-18-15-27(26(5,6)34-18)24(29)35-25(2,3)4/h8-11,13,18,20-23H,12,14-16H2,1-7H3/t18-,20-,21-,22+,23?/m0/s1
InChIKeyWRBCKQHAIFBQPD-GNCJRNFWSA-N
MW525.66 g/mol
LogP3.52
Rot. Bonds8

About tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 121342651) has the molecular formula C26H39NO8S and a molecular weight of 525.66 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID121342651
Molecular FormulaC26H39NO8S
Molecular Weight525.66 g/mol
Exact Mass525.24
IUPAC Nametert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC1[C@@H](CS(=O)(=O)c2ccc(C)cc2)[C@H](CC=O)O[C@@H]1C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1
InChIInChI=1S/C26H39NO8S/c1-17-8-10-19(11-9-17)36(30,31)16-20-21(12-13-28)33-22(23(20)32-7)14-18-15-27(26(5,6)34-18)24(29)35-25(2,3)4/h8-11,13,18,20-23H,12,14-16H2,1-7H3/t18-,20-,21-,22+,23?/m0/s1
InChIKeyWRBCKQHAIFBQPD-GNCJRNFWSA-N
XLogP3.52
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 121342651) is tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC1[C@@H](CS(=O)(=O)c2ccc(C)cc2)[C@H](CC=O)O[C@@H]1C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1.
What is the InChIKey of tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WRBCKQHAIFBQPD-GNCJRNFWSA-N. The full InChI is InChI=1S/C26H39NO8S/c1-17-8-10-19(11-9-17)36(30,31)16-20-21(12-13-28)33-22(23(20)32-7)14-18-15-27(26(5,6)34-18)24(29)35-25(2,3)4/h8-11,13,18,20-23H,12,14-16H2,1-7H3/t18-,20-,21-,22+,23?/m0/s1.
What are the key properties of tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 525.66 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 121342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).