(2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

C33H39NO6 — CID 134836474

About (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

(2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836474) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 134836474
• Molecular Formula: C33H39NO6
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.28
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: CCOC(OCC)[C@@H]1C(=O)N2[C@@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
• InChI: InChI=1S/C33H39NO6/c1-3-37-33(38-4-2)28-29-31(40-22-26-18-12-7-13-19-26)30(39-21-25-16-10-6-11-17-25)27(34(29)32(28)35)23-36-20-24-14-8-5-9-15-24/h5-19,27-31,33H,3-4,20-23H2,1-2H3/t27-,28-,29-,30+,31+/m0/s1
• InChIKey: WPPPTLHAZQDDBX-DYFQPDDQSA-N
• XLogP: 4.98
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836474) is (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is CCOC(OCC)[C@@H]1C(=O)N2[C@@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

The InChIKey is WPPPTLHAZQDDBX-DYFQPDDQSA-N. The full InChI is InChI=1S/C33H39NO6/c1-3-37-33(38-4-2)28-29-31(40-22-26-18-12-7-13-19-26)30(39-21-25-16-10-6-11-17-25)27(34(29)32(28)35)23-36-20-24-14-8-5-9-15-24/h5-19,27-31,33H,3-4,20-23H2,1-2H3/t27-,28-,29-,30+,31+/m0/s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

(2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 545.68 g/mol, XLogP of 4.98, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).