tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C30H44N2O8 — CID 52916329

IUPACtert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C(=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H44N2O8/c1-18(14-23-17-39-30(7,8)32(23)28(37)40-29(4,5)6)24(33)19(2)25(34)20(3)26(35)31-22(16-38-27(31)36)15-21-12-10-9-11-13-21/h9-14,19-20,22-25,33-34H,15-17H2,1-8H3/b18-14+/t19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyBIHXWTGMEGDJLL-PPIDHZEXSA-N
MW560.69 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 52916329) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID52916329
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Nametert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C(=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H44N2O8/c1-18(14-23-17-39-30(7,8)32(23)28(37)40-29(4,5)6)24(33)19(2)25(34)20(3)26(35)31-22(16-38-27(31)36)15-21-12-10-9-11-13-21/h9-14,19-20,22-25,33-34H,15-17H2,1-8H3/b18-14+/t19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyBIHXWTGMEGDJLL-PPIDHZEXSA-N
XLogP3.89
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 52916329) is tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C/C(=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BIHXWTGMEGDJLL-PPIDHZEXSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-18(14-23-17-39-30(7,8)32(23)28(37)40-29(4,5)6)24(33)19(2)25(34)20(3)26(35)31-22(16-38-27(31)36)15-21-12-10-9-11-13-21/h9-14,19-20,22-25,33-34H,15-17H2,1-8H3/b18-14+/t19-,20+,22-,23+,24-,25+/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(E,3R,4R,5R,6R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,5-dihydroxy-2,4,6-trimethyl-7-oxohept-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 52916329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).