hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H44N2O6 — CID 23923203

About hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923203) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23923203
• Molecular Formula: C28H44N2O6
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.32
• IUPAC Name: hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C28H44N2O6/c1-5-9-11-13-20-35-26(34)22-21-24(32)30(18-19-31)23(28(21)15-14-27(22,8-4)36-28)25(33)29(16-7-3)17-12-10-6-2/h5,7,21-23,31H,1,3,6,8-20H2,2,4H3/t21-,22+,23?,27-,28?/m0/s1
• InChIKey: RGBKIYMEJQAJRX-PJDCMPEISA-N
• XLogP: 3.24
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.24
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,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923203) is hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@]1(CC)O3.

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

The InChIKey is RGBKIYMEJQAJRX-PJDCMPEISA-N. The full InChI is InChI=1S/C28H44N2O6/c1-5-9-11-13-20-35-26(34)22-21-24(32)30(18-19-31)23(28(21)15-14-27(22,8-4)36-28)25(33)29(16-7-3)17-12-10-6-2/h5,7,21-23,31H,1,3,6,8-20H2,2,4H3/t21-,22+,23?,27-,28?/m0/s1.

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

hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 3.24, 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,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).