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

C32H35ClN2O6 — CID 23810295

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

prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810295) has the molecular formula C32H35ClN2O6 and a molecular weight of 579.09 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810295
• Molecular Formula: C32H35ClN2O6
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.22
• IUPAC Name: prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C32H35ClN2O6/c1-5-17-34(26-20(3)11-10-14-22(26)33)29(38)27-32-16-15-31(4,41-32)25(30(39)40-18-6-2)24(32)28(37)35(27)23(19-36)21-12-8-7-9-13-21/h5-14,23-25,27,36H,1-2,15-19H2,3-4H3/t23-,24+,25+,27?,31-,32?/m1/s1
• InChIKey: NDHILNIESFAEAG-GAXPPWFKSA-N
• XLogP: 4.39
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810295) is prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@@]1(C)O3.

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

The InChIKey is NDHILNIESFAEAG-GAXPPWFKSA-N. The full InChI is InChI=1S/C32H35ClN2O6/c1-5-17-34(26-20(3)11-10-14-22(26)33)29(38)27-32-16-15-31(4,41-32)25(30(39)40-18-6-2)24(32)28(37)35(27)23(19-36)21-12-8-7-9-13-21/h5-14,23-25,27,36H,1-2,15-19H2,3-4H3/t23-,24+,25+,27?,31-,32?/m1/s1.

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

prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 579.09 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).