ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H40N2O6 — CID 23866899

About ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866899) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23866899
• Molecular Formula: C28H40N2O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.29
• IUPAC Name: ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC(C)[C@]1(C)O3
• InChI: InChI=1S/C28H40N2O6/c1-6-35-26(34)22-21-25(33)30(13-9-7-8-10-14-31)23(28(21)16-19(4)27(22,5)36-28)24(32)29-20-15-17(2)11-12-18(20)3/h11-12,15,19,21-23,31H,6-10,13-14,16H2,1-5H3,(H,29,32)/t19?,21-,22+,23?,27-,28?/m0/s1
• InChIKey: WDPZBRJZTXFBJQ-PNAAPQMYSA-N
• XLogP: 3.37
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866899) is ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC(C)[C@]1(C)O3.

What is the InChIKey of ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is WDPZBRJZTXFBJQ-PNAAPQMYSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-6-35-26(34)22-21-25(33)30(13-9-7-8-10-14-31)23(28(21)16-19(4)27(22,5)36-28)24(32)29-20-15-17(2)11-12-18(20)3/h11-12,15,19,21-23,31H,6-10,13-14,16H2,1-5H3,(H,29,32)/t19?,21-,22+,23?,27-,28?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 3.37, 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)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23866899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).