hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C35H42N2O6 — CID 25083258

About hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25083258) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25083258
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-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)c2cc(C)ccc2C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C35H42N2O6/c1-5-7-8-12-20-42-34(41)29-28-17-18-35(43-28)30(29)32(39)37(27(22-38)25-13-10-9-11-14-25)31(35)33(40)36(19-6-2)26-21-23(3)15-16-24(26)4/h5-6,9-11,13-16,21,27-31,38H,1-2,7-8,12,17-20,22H2,3-4H3/t27-,28+,29-,30+,31?,35?/m1/s1
• InChIKey: ZAAMMIVLYFBIOQ-GWDIIDDHSA-N
• XLogP: 4.83
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	4.83
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)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25083258) is hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-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)c2cc(C)ccc2C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

What is the InChIKey of hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is ZAAMMIVLYFBIOQ-GWDIIDDHSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-5-7-8-12-20-42-34(41)29-28-17-18-35(43-28)30(29)32(39)37(27(22-38)25-13-10-9-11-14-25)31(35)33(40)36(19-6-2)26-21-23(3)15-16-24(26)4/h5-6,9-11,13-16,21,27-31,38H,1-2,7-8,12,17-20,22H2,3-4H3/t27-,28+,29-,30+,31?,35?/m1/s1.

What are the key properties of hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 586.73 g/mol, XLogP of 4.83, 13 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)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25083258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).