(2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide

C33H37NO9 — CID 177479658

About (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide

(2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 177479658) has the molecular formula C33H37NO9 and a molecular weight of 591.66 g/mol. Its IUPAC name is (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
• PubChem CID: 177479658
• Molecular Formula: C33H37NO9
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.25
• IUPAC Name: (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
• SMILES: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C(=O)[C@@H](C(=O)NCCCC(OC)OC)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C33H37NO9/c1-38-22-15-13-21(14-16-22)33-28(20-10-7-6-8-11-20)27(31(36)34-17-9-12-26(41-4)42-5)30(35)32(33,37)29-24(40-3)18-23(39-2)19-25(29)43-33/h6-8,10-11,13-16,18-19,26-28,37H,9,12,17H2,1-5H3,(H,34,36)/t27-,28+,32-,33-/m0/s1
• InChIKey: QJZAESQZDBHKGU-SNJRAOIRSA-N
• XLogP: 3.69
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide?

The IUPAC name of (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide (CID 177479658) is (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide.

What is the SMILES notation for (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide?

The canonical SMILES for (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C(=O)[C@@H](C(=O)NCCCC(OC)OC)[C@H]3c2ccccc2)cc1.

What is the InChIKey of (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide?

The InChIKey is QJZAESQZDBHKGU-SNJRAOIRSA-N. The full InChI is InChI=1S/C33H37NO9/c1-38-22-15-13-21(14-16-22)33-28(20-10-7-6-8-11-20)27(31(36)34-17-9-12-26(41-4)42-5)30(35)32(33,37)29-24(40-3)18-23(39-2)19-25(29)43-33/h6-8,10-11,13-16,18-19,26-28,37H,9,12,17H2,1-5H3,(H,34,36)/t27-,28+,32-,33-/m0/s1.

What are the key properties of (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide?

(2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 177479658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).