ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H50N2O6 — CID 23922626

About ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922626) has the molecular formula C30H50N2O6 and a molecular weight of 534.74 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23922626
• Molecular Formula: C30H50N2O6
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.37
• IUPAC Name: ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12O3)C(C)(C)CC(C)(C)C
• InChI: InChI=1S/C30H50N2O6/c1-9-17-32(28(6,7)20-27(3,4)5)25(35)23-30-16-15-29(8,38-30)22(26(36)37-10-2)21(30)24(34)31(23)18-13-11-12-14-19-33/h9,21-23,33H,1,10-20H2,2-8H3/t21-,22+,23?,29-,30?/m0/s1
• InChIKey: TXZIFKLDVUODRP-SJJKERSISA-N
• XLogP: 4.10
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922626) is ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12O3)C(C)(C)CC(C)(C)C.

What is the InChIKey of ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is TXZIFKLDVUODRP-SJJKERSISA-N. The full InChI is InChI=1S/C30H50N2O6/c1-9-17-32(28(6,7)20-27(3,4)5)25(35)23-30-16-15-29(8,38-30)22(26(36)37-10-2)21(30)24(34)31(23)18-13-11-12-14-19-33/h9,21-23,33H,1,10-20H2,2-8H3/t21-,22+,23?,29-,30?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 534.74 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).