(1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde

C37H36N2O5 — CID 101402984

IUPAC(1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde
SMILESC[C@@H]1OC(=O)N(Cc2ccccc2)[C@]12[C@H](OCc1ccccc1)[C@@H]1N(Cc3ccccc3)[C@]1(C=O)[C@H]2OCc1ccccc1
InChIInChI=1S/C37H36N2O5/c1-27-37(39(35(41)44-27)23-29-16-8-3-9-17-29)33(42-24-30-18-10-4-11-19-30)32-36(26-40,38(32)22-28-14-6-2-7-15-28)34(37)43-25-31-20-12-5-13-21-31/h2-21,26-27,32-34H,22-25H2,1H3/t27-,32-,33+,34+,36-,37-,38?/m0/s1
InChIKeyUELFPLZNTWRXBN-URRSZQDQSA-N
MW588.70 g/mol
LogP5.77
Rot. Bonds11

About (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde

(1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde (PubChem CID 101402984) has the molecular formula C37H36N2O5 and a molecular weight of 588.70 g/mol. Its IUPAC name is (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde
PubChem CID101402984
Molecular FormulaC37H36N2O5
Molecular Weight588.70 g/mol
Exact Mass588.26
IUPAC Name(1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde
SMILESC[C@@H]1OC(=O)N(Cc2ccccc2)[C@]12[C@H](OCc1ccccc1)[C@@H]1N(Cc3ccccc3)[C@]1(C=O)[C@H]2OCc1ccccc1
InChIInChI=1S/C37H36N2O5/c1-27-37(39(35(41)44-27)23-29-16-8-3-9-17-29)33(42-24-30-18-10-4-11-19-30)32-36(26-40,38(32)22-28-14-6-2-7-15-28)34(37)43-25-31-20-12-5-13-21-31/h2-21,26-27,32-34H,22-25H2,1H3/t27-,32-,33+,34+,36-,37-,38?/m0/s1
InChIKeyUELFPLZNTWRXBN-URRSZQDQSA-N
XLogP5.77
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde with MolForge

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Related Compounds

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(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde?
The IUPAC name of (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde (CID 101402984) is (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde.
What is the SMILES notation for (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde?
The canonical SMILES for (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde is C[C@@H]1OC(=O)N(Cc2ccccc2)[C@]12[C@H](OCc1ccccc1)[C@@H]1N(Cc3ccccc3)[C@]1(C=O)[C@H]2OCc1ccccc1.
What is the InChIKey of (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde?
The InChIKey is UELFPLZNTWRXBN-URRSZQDQSA-N. The full InChI is InChI=1S/C37H36N2O5/c1-27-37(39(35(41)44-27)23-29-16-8-3-9-17-29)33(42-24-30-18-10-4-11-19-30)32-36(26-40,38(32)22-28-14-6-2-7-15-28)34(37)43-25-31-20-12-5-13-21-31/h2-21,26-27,32-34H,22-25H2,1H3/t27-,32-,33+,34+,36-,37-,38?/m0/s1.
What are the key properties of (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde?
(1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde has a molecular weight of 588.70 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde is sourced from PubChem (CID 101402984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).