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

C31H27NO — CID 11991234

IUPAC(2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine
SMILESc1ccc(C[C@H]2CO[C@@H](c3c4ccccc4cc4ccccc34)N2Cc2ccccc2)cc1
InChIInChI=1S/C31H27NO/c1-3-11-23(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/h1-18,20,27,31H,19,21-22H2/t27-,31-/m0/s1
InChIKeyFQLRWIWWHIFQIV-DHIFEGFHSA-N
MW429.56 g/mol
LogP7.14
Rot. Bonds5

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 11991234) has the molecular formula C31H27NO and a molecular weight of 429.56 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 CID11991234
Molecular FormulaC31H27NO
Molecular Weight429.56 g/mol
Exact Mass429.21
IUPAC Name(2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine
SMILESc1ccc(C[C@H]2CO[C@@H](c3c4ccccc4cc4ccccc34)N2Cc2ccccc2)cc1
InChIInChI=1S/C31H27NO/c1-3-11-23(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/h1-18,20,27,31H,19,21-22H2/t27-,31-/m0/s1
InChIKeyFQLRWIWWHIFQIV-DHIFEGFHSA-N
XLogP7.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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 11991234) 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.
What is the InChIKey of (2S,4S)-2-anthracen-9-yl-3,4-dibenzyl-1,3-oxazolidine?
The InChIKey is FQLRWIWWHIFQIV-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H27NO/c1-3-11-23(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/h1-18,20,27,31H,19,21-22H2/t27-,31-/m0/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 429.56 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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 11991234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).