ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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

C27H44N2O6 — CID 23922542

About ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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,6R,7R)-3-(3-hydroxypropyl)-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 23922542) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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,6R,7R)-3-(3-hydroxypropyl)-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: 23922542
• Molecular Formula: C27H44N2O6
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.32
• IUPAC Name: ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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(CCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3)C(C)(C)CC(C)(C)C
• InChI: InChI=1S/C27H44N2O6/c1-9-14-29(25(6,7)17-24(3,4)5)22(32)20-27-13-12-26(8,35-27)19(23(33)34-10-2)18(27)21(31)28(20)15-11-16-30/h9,18-20,30H,1,10-17H2,2-8H3/t18-,19-,20?,26+,27?/m0/s1
• InChIKey: LLTVXWGXLBTSRV-XINMZKFBSA-N
• XLogP: 2.93
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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,6R,7R)-3-(3-hydroxypropyl)-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 23922542) is ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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,6R,7R)-3-(3-hydroxypropyl)-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,6R,7R)-3-(3-hydroxypropyl)-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(CCCO)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,6R,7R)-3-(3-hydroxypropyl)-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 LLTVXWGXLBTSRV-XINMZKFBSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-9-14-29(25(6,7)17-24(3,4)5)22(32)20-27-13-12-26(8,35-27)19(23(33)34-10-2)18(27)21(31)28(20)15-11-16-30/h9,18-20,30H,1,10-17H2,2-8H3/t18-,19-,20?,26+,27?/m0/s1.

What are the key properties of ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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,6R,7R)-3-(3-hydroxypropyl)-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 492.66 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-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 23922542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).