(2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine

C62H54N2O2 — CID 139190461

About (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine

(2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine (PubChem CID 139190461) has the molecular formula C62H54N2O2 and a molecular weight of 859.13 g/mol. Its IUPAC name is (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine.

Molecular Properties

• Compound Name: (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine
• PubChem CID: 139190461
• Molecular Formula: C62H54N2O2
• Molecular Weight: 859.13 g/mol
• Exact Mass: 858.42
• IUPAC Name: (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine
• SMILES: c1ccc(C[C@H]2CO[C@@H](c3c4ccccc4cc4ccccc34)N2Cc2ccccc2)cc1.c1ccc(C[C@H]2CO[C@@H](c3c4ccccc4cc4ccccc34)N2Cc2ccccc2)cc1
• InChI: InChI=1S/2C31H27NO/c2*1-3-11-23(12-4-1)19-27-22-33-31(32(27)21-24-13-5-2-6-14-24)30-28-17-9-7-15-25(28)20-26-16-8-10-18-29(26)30/h2*1-18,20,27,31H,19,21-22H2/t2*27-,31-/m00/s1
• InChIKey: CNHBRTQANPEAIJ-LPLVGDFFSA-N
• XLogP: 14.27
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.13
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine?

The IUPAC name of (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine (CID 139190461) is (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine.

What is the SMILES notation for (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine?

The canonical SMILES for (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine is c1ccc(C[C@H]2CO[C@@H](c3c4ccccc4cc4ccccc34)N2Cc2ccccc2)cc1.c1ccc(C[C@H]2CO[C@@H](c3c4ccccc4cc4ccccc34)N2Cc2ccccc2)cc1.

What is the InChIKey of (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine?

The InChIKey is CNHBRTQANPEAIJ-LPLVGDFFSA-N. The full InChI is InChI=1S/2C31H27NO/c2*1-3-11-23(12-4-1)19-27-22-33-31(32(27)21-24-13-5-2-6-14-24)30-28-17-9-7-15-25(28)20-26-16-8-10-18-29(26)30/h2*1-18,20,27,31H,19,21-22H2/t2*27-,31-/m00/s1.

What are the key properties of (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine?

(2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine has a molecular weight of 859.13 g/mol, XLogP of 14.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine is sourced from PubChem (CID 139190461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).