benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate

C32H35NO7 — CID 11953334

About benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate

benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate (PubChem CID 11953334) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate
• PubChem CID: 11953334
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate
• SMILES: CC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)CN(C(=O)OCc4ccccc4)[C@H]3[C@H]2O1
• InChI: InChI=1S/C32H35NO7/c1-32(2)39-29-26-28(38-30(29)40-32)27(36-20-23-14-8-4-9-15-23)25(35-19-22-12-6-3-7-13-22)18-33(26)31(34)37-21-24-16-10-5-11-17-24/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27-,28+,29-,30-/m1/s1
• InChIKey: GDXGYISFGWGGBM-STXXVOARSA-N
• XLogP: 5.05
• TPSA: 75.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?

The IUPAC name of benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate (CID 11953334) is benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate.

What is the SMILES notation for benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?

The canonical SMILES for benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate is CC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)CN(C(=O)OCc4ccccc4)[C@H]3[C@H]2O1.

What is the InChIKey of benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?

The InChIKey is GDXGYISFGWGGBM-STXXVOARSA-N. The full InChI is InChI=1S/C32H35NO7/c1-32(2)39-29-26-28(38-30(29)40-32)27(36-20-23-14-8-4-9-15-23)25(35-19-22-12-6-3-7-13-22)18-33(26)31(34)37-21-24-16-10-5-11-17-24/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27-,28+,29-,30-/m1/s1.

What are the key properties of benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?

benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate has a molecular weight of 545.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,2R,6R,8S,9R,10R)-4,4-dimethyl-9,10-bis(phenylmethoxy)-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate is sourced from PubChem (CID 11953334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).