hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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

C31H50N2O6 — CID 25082178

About hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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

hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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 25082178) has the molecular formula C31H50N2O6 and a molecular weight of 546.75 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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: hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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: 25082178
• Molecular Formula: C31H50N2O6
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.37
• IUPAC Name: hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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=CCCCCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N([C@@H](CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C31H50N2O6/c1-9-12-13-14-18-38-28(37)23-22-15-16-31(39-22)24(23)26(35)33(21(11-3)19-34)25(31)27(36)32(17-10-2)30(7,8)20-29(4,5)6/h9-10,21-25,34H,1-2,11-20H2,3-8H3/t21-,22-,23+,24-,25?,31?/m0/s1
• InChIKey: BMHUHYPLVKBFAQ-GRQIDBTASA-N
• XLogP: 4.26
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	4.26
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)-3-[(2S)-1-hydroxybutan-2-yl]-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 hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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 25082178) is hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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 hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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 hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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=CCCCCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N([C@@H](CC)CO)C(=O)[C@H]13.

What is the InChIKey of hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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 BMHUHYPLVKBFAQ-GRQIDBTASA-N. The full InChI is InChI=1S/C31H50N2O6/c1-9-12-13-14-18-38-28(37)23-22-15-16-31(39-22)24(23)26(35)33(21(11-3)19-34)25(31)27(36)32(17-10-2)30(7,8)20-29(4,5)6/h9-10,21-25,34H,1-2,11-20H2,3-8H3/t21-,22-,23+,24-,25?,31?/m0/s1.

What are the key properties of hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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?

hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-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 546.75 g/mol, XLogP of 4.26, 14 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)-3-[(2S)-1-hydroxybutan-2-yl]-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 25082178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).