[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate

C26H27NO5 — CID 53381016

IUPAC[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate
SMILESC=C(C)[C@@H](OC(=O)c1ccccc1)[C@H](/C=C/C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H27NO5/c1-4-11-22(23(18(2)3)32-25(29)20-14-9-6-10-15-20)24(28)27-21(17-31-26(27)30)16-19-12-7-5-8-13-19/h4-15,21-23H,2,16-17H2,1,3H3/b11-4+/t21-,22-,23+/m0/s1
InChIKeyPAJYDVVKTQEAGH-KUKUOEMSSA-N
MW433.50 g/mol
LogP4.57
Rot. Bonds8

About [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate

[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate (PubChem CID 53381016) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate
PubChem CID53381016
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate
SMILESC=C(C)[C@@H](OC(=O)c1ccccc1)[C@H](/C=C/C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H27NO5/c1-4-11-22(23(18(2)3)32-25(29)20-14-9-6-10-15-20)24(28)27-21(17-31-26(27)30)16-19-12-7-5-8-13-19/h4-15,21-23H,2,16-17H2,1,3H3/b11-4+/t21-,22-,23+/m0/s1
InChIKeyPAJYDVVKTQEAGH-KUKUOEMSSA-N
XLogP4.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate?
The IUPAC name of [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate (CID 53381016) is [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate is C=C(C)[C@@H](OC(=O)c1ccccc1)[C@H](/C=C/C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate?
The InChIKey is PAJYDVVKTQEAGH-KUKUOEMSSA-N. The full InChI is InChI=1S/C26H27NO5/c1-4-11-22(23(18(2)3)32-25(29)20-14-9-6-10-15-20)24(28)27-21(17-31-26(27)30)16-19-12-7-5-8-13-19/h4-15,21-23H,2,16-17H2,1,3H3/b11-4+/t21-,22-,23+/m0/s1.
What are the key properties of [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate?
[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate has a molecular weight of 433.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate is sourced from PubChem (CID 53381016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).