hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H46N2O6 — CID 23868019

About hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23868019) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23868019
• Molecular Formula: C33H46N2O6
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.34
• IUPAC Name: hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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(CCCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC(C)[C@]1(C)O3
• InChI: InChI=1S/C33H46N2O6/c1-7-9-10-13-19-40-31(39)27-26-29(37)35(17-11-12-18-36)28(33(26)21-24(5)32(27,6)41-33)30(38)34(16-8-2)25-20-22(3)14-15-23(25)4/h7-8,14-15,20,24,26-28,36H,1-2,9-13,16-19,21H2,3-6H3/t24?,26-,27+,28?,32-,33?/m0/s1
• InChIKey: PXFCREJNXIMJPG-FYHRKUAOSA-N
• XLogP: 4.51
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	4.51
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-(4-hydroxybutyl)-7,8-dimethyl-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-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23868019) is hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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-(4-hydroxybutyl)-7,8-dimethyl-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-(4-hydroxybutyl)-7,8-dimethyl-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(CCCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC(C)[C@]1(C)O3.

What is the InChIKey of hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PXFCREJNXIMJPG-FYHRKUAOSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-7-9-10-13-19-40-31(39)27-26-29(37)35(17-11-12-18-36)28(33(26)21-24(5)32(27,6)41-33)30(38)34(16-8-2)25-20-22(3)14-15-23(25)4/h7-8,14-15,20,24,26-28,36H,1-2,9-13,16-19,21H2,3-6H3/t24?,26-,27+,28?,32-,33?/m0/s1.

What are the key properties of hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 4.51, 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)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23868019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).