[(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate

C29H33NO9 — CID 12047363

About [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate

[(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 12047363) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate
• PubChem CID: 12047363
• Molecular Formula: C29H33NO9
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate
• SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@H](C2)N3C)cc(OC)c1OC
• InChI: InChI=1S/C29H33NO9/c1-17(31)37-26-21-15-20(16-22(30(21)2)27(26)39-29(33)19-9-7-6-8-10-19)38-25(32)12-11-18-13-23(34-3)28(36-5)24(14-18)35-4/h6-14,20-22,26-27H,15-16H2,1-5H3/b12-11+/t20-,21-,22+,26-,27+/m0/s1
• InChIKey: GNYNJIIKCOEBRO-YNXNSOMNSA-N
• XLogP: 3.27
• TPSA: 109.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate?

The IUPAC name of [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 12047363) is [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

What is the SMILES notation for [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate?

The canonical SMILES for [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate is COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@H](C2)N3C)cc(OC)c1OC.

What is the InChIKey of [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate?

The InChIKey is GNYNJIIKCOEBRO-YNXNSOMNSA-N. The full InChI is InChI=1S/C29H33NO9/c1-17(31)37-26-21-15-20(16-22(30(21)2)27(26)39-29(33)19-9-7-6-8-10-19)38-25(32)12-11-18-13-23(34-3)28(36-5)24(14-18)35-4/h6-14,20-22,26-27H,15-16H2,1-5H3/b12-11+/t20-,21-,22+,26-,27+/m0/s1.

What are the key properties of [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate?

[(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 539.58 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 12047363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).