ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate

C21H27NO7 — CID 139037292

IUPACethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON(C)[C@@H]2[C@H]1C[C@H](OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C21H27NO7/c1-5-25-20(24)16-13-11-14(26-19(23)12-9-7-6-8-10-12)17-18(15(13)22(4)29-16)28-21(2,3)27-17/h6-10,13-18H,5,11H2,1-4H3/t13-,14+,15-,16-,17-,18+/m1/s1
InChIKeyFBEHMJNFWCLAMG-HVKXIDHRSA-N
MW405.45 g/mol
LogP1.93
Rot. Bonds4

About ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate

ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate (PubChem CID 139037292) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate
PubChem CID139037292
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Nameethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON(C)[C@@H]2[C@H]1C[C@H](OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C21H27NO7/c1-5-25-20(24)16-13-11-14(26-19(23)12-9-7-6-8-10-12)17-18(15(13)22(4)29-16)28-21(2,3)27-17/h6-10,13-18H,5,11H2,1-4H3/t13-,14+,15-,16-,17-,18+/m1/s1
InChIKeyFBEHMJNFWCLAMG-HVKXIDHRSA-N
XLogP1.93
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate?
The IUPAC name of ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate (CID 139037292) is ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate is CCOC(=O)[C@@H]1ON(C)[C@@H]2[C@H]1C[C@H](OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate?
The InChIKey is FBEHMJNFWCLAMG-HVKXIDHRSA-N. The full InChI is InChI=1S/C21H27NO7/c1-5-25-20(24)16-13-11-14(26-19(23)12-9-7-6-8-10-12)17-18(15(13)22(4)29-16)28-21(2,3)27-17/h6-10,13-18H,5,11H2,1-4H3/t13-,14+,15-,16-,17-,18+/m1/s1.
What are the key properties of ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate?
ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5R,6R,8S,9R)-8-benzoyloxy-3,11,11-trimethyl-4,10,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-5-carboxylate is sourced from PubChem (CID 139037292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).