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

C30H37NO11 — CID 44566975

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

[(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate (PubChem CID 44566975) has the molecular formula C30H37NO11 and a molecular weight of 587.62 g/mol. Its IUPAC name is [(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 44566975
• Molecular Formula: C30H37NO11
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.24
• IUPAC Name: [(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(/C=C/C(=O)O[C@@H]2CC3[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](O)C(C2)N3C)cc(OC)c1OC
• InChI: InChI=1S/C30H37NO11/c1-31-19-14-18(41-25(32)9-8-16-10-21(35-2)28(39-6)22(11-16)36-3)15-20(31)27(26(19)33)42-30(34)17-12-23(37-4)29(40-7)24(13-17)38-5/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+/t18-,19?,20?,26-,27+/m0/s1
• InChIKey: KOHAOVSIVQWVAQ-IHJRPKSHSA-N
• XLogP: 2.73
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate (CID 44566975) is [(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)O[C@@H]2CC3[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](O)C(C2)N3C)cc(OC)c1OC.

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

The InChIKey is KOHAOVSIVQWVAQ-IHJRPKSHSA-N. The full InChI is InChI=1S/C30H37NO11/c1-31-19-14-18(41-25(32)9-8-16-10-21(35-2)28(39-6)22(11-16)36-3)15-20(31)27(26(19)33)42-30(34)17-12-23(37-4)29(40-7)24(13-17)38-5/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+/t18-,19?,20?,26-,27+/m0/s1.

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

[(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 587.62 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 44566975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).