ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H42N2O6 — CID 23838607

About ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838607) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838607
• Molecular Formula: C25H42N2O6
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.30
• IUPAC Name: ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCC(C)NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C
• InChI: InChI=1S/C25H42N2O6/c1-8-10-16(6)26-21(29)20-25-12-15(5)24(7,33-25)19(23(31)32-9-2)18(25)22(30)27(20)17(13-28)11-14(3)4/h14-20,28H,8-13H2,1-7H3,(H,26,29)/t15?,16?,17-,18+,19-,20?,24+,25?/m1/s1
• InChIKey: SHYZEWTXJLXLQT-JNMDYCPFSA-N
• XLogP: 2.27
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838607) is ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCC(C)NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C.

What is the InChIKey of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SHYZEWTXJLXLQT-JNMDYCPFSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-8-10-16(6)26-21(29)20-25-12-15(5)24(7,33-25)19(23(31)32-9-2)18(25)22(30)27(20)17(13-28)11-14(3)4/h14-20,28H,8-13H2,1-7H3,(H,26,29)/t15?,16?,17-,18+,19-,20?,24+,25?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).