hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C34H48N2O6 — CID 23950877

About hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950877) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950877
• Molecular Formula: C34H48N2O6
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.35
• IUPAC Name: hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C34H48N2O6/c1-6-9-10-14-23-41-32(40)27-26-30(38)36(21-12-11-13-22-37)29(34(26)19-18-33(27,8-3)42-34)31(39)35(20-7-2)28-24(4)16-15-17-25(28)5/h6-7,15-17,26-27,29,37H,1-2,8-14,18-23H2,3-5H3/t26-,27-,29?,33+,34?/m0/s1
• InChIKey: SVADLNVYVUHEKR-SUYJHQBBSA-N
• XLogP: 5.04
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.04
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 hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950877) is hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(CC)O3.

What is the InChIKey of hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SVADLNVYVUHEKR-SUYJHQBBSA-N. The full InChI is InChI=1S/C34H48N2O6/c1-6-9-10-14-23-41-32(40)27-26-30(38)36(21-12-11-13-22-37)29(34(26)19-18-33(27,8-3)42-34)31(39)35(20-7-2)28-24(4)16-15-17-25(28)5/h6-7,15-17,26-27,29,37H,1-2,8-14,18-23H2,3-5H3/t26-,27-,29?,33+,34?/m0/s1.

What are the key properties of hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 580.77 g/mol, XLogP of 5.04, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).