ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate

C22H29NO5 — CID 102085309

IUPACethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate
SMILESCCOC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H29NO5/c1-5-27-21(25)17(4)12-15(2)11-16(3)20(24)23-19(14-28-22(23)26)13-18-9-7-6-8-10-18/h6-11,16-17,19H,5,12-14H2,1-4H3/b15-11+/t16-,17-,19-/m0/s1
InChIKeyOVWJYOBMBWWFHX-IIHUOHCDSA-N
MW387.48 g/mol
LogP3.75
Rot. Bonds8

About ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate

ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate (PubChem CID 102085309) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate
PubChem CID102085309
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nameethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate
SMILESCCOC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H29NO5/c1-5-27-21(25)17(4)12-15(2)11-16(3)20(24)23-19(14-28-22(23)26)13-18-9-7-6-8-10-18/h6-11,16-17,19H,5,12-14H2,1-4H3/b15-11+/t16-,17-,19-/m0/s1
InChIKeyOVWJYOBMBWWFHX-IIHUOHCDSA-N
XLogP3.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate?
The IUPAC name of ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate (CID 102085309) is ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate.
What is the SMILES notation for ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate?
The canonical SMILES for ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate is CCOC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate?
The InChIKey is OVWJYOBMBWWFHX-IIHUOHCDSA-N. The full InChI is InChI=1S/C22H29NO5/c1-5-27-21(25)17(4)12-15(2)11-16(3)20(24)23-19(14-28-22(23)26)13-18-9-7-6-8-10-18/h6-11,16-17,19H,5,12-14H2,1-4H3/b15-11+/t16-,17-,19-/m0/s1.
What are the key properties of ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate?
ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate has a molecular weight of 387.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohept-4-enoate is sourced from PubChem (CID 102085309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).