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

C30H37NO10 — CID 44576220

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

[(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 44576220) has the molecular formula C30H37NO10 and a molecular weight of 571.62 g/mol. Its IUPAC name is [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 44576220
• Molecular Formula: C30H37NO10
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.24
• IUPAC Name: [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H]2CC3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC2N3C)cc(OC)c1OC
• InChI: InChI=1S/C30H37NO10/c1-31-19-14-20(40-30(33)18-12-25(36-4)29(39-7)26(13-18)37-5)16-21(31)22(15-19)41-27(32)9-8-17-10-23(34-2)28(38-6)24(11-17)35-3/h8-13,19-22H,14-16H2,1-7H3/b9-8+/t19?,20-,21?,22-/m0/s1
• InChIKey: KKZAOZSLMGOEFU-ZAXSSQMLSA-N
• XLogP: 3.76
• TPSA: 111.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate (CID 44576220) is [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)O[C@H]2CC3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC2N3C)cc(OC)c1OC.

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

The InChIKey is KKZAOZSLMGOEFU-ZAXSSQMLSA-N. The full InChI is InChI=1S/C30H37NO10/c1-31-19-14-20(40-30(33)18-12-25(36-4)29(39-7)26(13-18)37-5)16-21(31)22(15-19)41-27(32)9-8-17-10-23(34-2)28(38-6)24(11-17)35-3/h8-13,19-22H,14-16H2,1-7H3/b9-8+/t19?,20-,21?,22-/m0/s1.

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

[(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 571.62 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 44576220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).