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

C31H41ClN2O6 — CID 23781482

About hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781482) has the molecular formula C31H41ClN2O6 and a molecular weight of 573.13 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-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-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781482
• Molecular Formula: C31H41ClN2O6
• Molecular Weight: 573.13 g/mol
• Exact Mass: 572.27
• IUPAC Name: hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-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)c3c(C)cccc3Cl)C23CC[C@]1(C)O3
• InChI: InChI=1S/C31H41ClN2O6/c1-5-7-8-11-20-39-29(38)24-23-27(36)34(18-9-10-19-35)26(31(23)16-15-30(24,4)40-31)28(37)33(17-6-2)25-21(3)13-12-14-22(25)32/h5-6,12-14,23-24,26,35H,1-2,7-11,15-20H2,3-4H3/t23-,24+,26?,30-,31?/m0/s1
• InChIKey: CIXAPJZQAMMSJF-NKLWLTEXSA-N
• XLogP: 4.60
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.13
LogP ≤ 5	4.60
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-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-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-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781482) is hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-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-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-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-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-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)c3c(C)cccc3Cl)C23CC[C@]1(C)O3.

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

The InChIKey is CIXAPJZQAMMSJF-NKLWLTEXSA-N. The full InChI is InChI=1S/C31H41ClN2O6/c1-5-7-8-11-20-39-29(38)24-23-27(36)34(18-9-10-19-35)26(31(23)16-15-30(24,4)40-31)28(37)33(17-6-2)25-21(3)13-12-14-22(25)32/h5-6,12-14,23-24,26,35H,1-2,7-11,15-20H2,3-4H3/t23-,24+,26?,30-,31?/m0/s1.

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

hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 573.13 g/mol, XLogP of 4.60, 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-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).