benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C26H27NO4 — CID 102389804

IUPACbenzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESC=CC[C@]12C[C@H](C=C)C(C(=O)OCc3ccccc3)C(=O)N1[C@H](c1ccccc1)CO2
InChIInChI=1S/C26H27NO4/c1-3-15-26-16-20(4-2)23(25(29)30-17-19-11-7-5-8-12-19)24(28)27(26)22(18-31-26)21-13-9-6-10-14-21/h3-14,20,22-23H,1-2,15-18H2/t20-,22-,23?,26-/m0/s1
InChIKeyCLEZHKTXAORQJW-BBXKOORZSA-N
MW417.51 g/mol
LogP4.42
Rot. Bonds7

About benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 102389804) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID102389804
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namebenzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESC=CC[C@]12C[C@H](C=C)C(C(=O)OCc3ccccc3)C(=O)N1[C@H](c1ccccc1)CO2
InChIInChI=1S/C26H27NO4/c1-3-15-26-16-20(4-2)23(25(29)30-17-19-11-7-5-8-12-19)24(28)27(26)22(18-31-26)21-13-9-6-10-14-21/h3-14,20,22-23H,1-2,15-18H2/t20-,22-,23?,26-/m0/s1
InChIKeyCLEZHKTXAORQJW-BBXKOORZSA-N
XLogP4.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 102389804) is benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is C=CC[C@]12C[C@H](C=C)C(C(=O)OCc3ccccc3)C(=O)N1[C@H](c1ccccc1)CO2.
What is the InChIKey of benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is CLEZHKTXAORQJW-BBXKOORZSA-N. The full InChI is InChI=1S/C26H27NO4/c1-3-15-26-16-20(4-2)23(25(29)30-17-19-11-7-5-8-12-19)24(28)27(26)22(18-31-26)21-13-9-6-10-14-21/h3-14,20,22-23H,1-2,15-18H2/t20-,22-,23?,26-/m0/s1.
What are the key properties of benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,7R,8aS)-7-ethenyl-5-oxo-3-phenyl-8a-prop-2-enyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 102389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).