dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate

C34H45NO7Si — CID 71530235

IUPACdimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate
SMILESCCC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC)(C(=O)OC)[C@H]1N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H45NO7Si/c1-9-24-20-23(22-41-43(7,8)33(2,3)4)21-34(30(36)39-5,31(37)40-6)29(24)35-27(25-16-12-10-13-17-25)28(42-32(35)38)26-18-14-11-15-19-26/h10-20,23,27-29H,9,21-22H2,1-8H3/t23-,27+,28-,29+/m1/s1
InChIKeyXDIDXKZOUZDVOZ-LPWOILPXSA-N
MW607.82 g/mol
LogP7.00
Rot. Bonds9

About dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate

dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 71530235) has the molecular formula C34H45NO7Si and a molecular weight of 607.82 g/mol. Its IUPAC name is dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate
PubChem CID71530235
Molecular FormulaC34H45NO7Si
Molecular Weight607.82 g/mol
Exact Mass607.30
IUPAC Namedimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate
SMILESCCC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC)(C(=O)OC)[C@H]1N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H45NO7Si/c1-9-24-20-23(22-41-43(7,8)33(2,3)4)21-34(30(36)39-5,31(37)40-6)29(24)35-27(25-16-12-10-13-17-25)28(42-32(35)38)26-18-14-11-15-19-26/h10-20,23,27-29H,9,21-22H2,1-8H3/t23-,27+,28-,29+/m1/s1
InChIKeyXDIDXKZOUZDVOZ-LPWOILPXSA-N
XLogP7.00
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate (CID 71530235) is dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate is CCC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC)(C(=O)OC)[C@H]1N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is XDIDXKZOUZDVOZ-LPWOILPXSA-N. The full InChI is InChI=1S/C34H45NO7Si/c1-9-24-20-23(22-41-43(7,8)33(2,3)4)21-34(30(36)39-5,31(37)40-6)29(24)35-27(25-16-12-10-13-17-25)28(42-32(35)38)26-18-14-11-15-19-26/h10-20,23,27-29H,9,21-22H2,1-8H3/t23-,27+,28-,29+/m1/s1.
What are the key properties of dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate?
dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 607.82 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 71530235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).