(1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid

C30H33NO8 — CID 129114315

About (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid

(1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid (PubChem CID 129114315) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
• PubChem CID: 129114315
• Molecular Formula: C30H33NO8
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.22
• IUPAC Name: (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
• SMILES: COc1ccc([C@]23Oc4cc(OCCCCN)cc(OC)c4[C@@]2(O)[C@@H](O)[C@@H](C(=O)O)[C@@H]3c2ccccc2)cc1
• InChI: InChI=1S/C30H33NO8/c1-36-20-12-10-19(11-13-20)30-25(18-8-4-3-5-9-18)24(28(33)34)27(32)29(30,35)26-22(37-2)16-21(17-23(26)39-30)38-15-7-6-14-31/h3-5,8-13,16-17,24-25,27,32,35H,6-7,14-15,31H2,1-2H3,(H,33,34)/t24-,25-,27-,29+,30+/m0/s1
• InChIKey: ULLPINLCWJBCAB-AUQBDBNJSA-N
• XLogP: 3.16
• TPSA: 140.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid (CID 129114315) is (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

The canonical SMILES for (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid is COc1ccc([C@]23Oc4cc(OCCCCN)cc(OC)c4[C@@]2(O)[C@@H](O)[C@@H](C(=O)O)[C@@H]3c2ccccc2)cc1.

What is the InChIKey of (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

The InChIKey is ULLPINLCWJBCAB-AUQBDBNJSA-N. The full InChI is InChI=1S/C30H33NO8/c1-36-20-12-10-19(11-13-20)30-25(18-8-4-3-5-9-18)24(28(33)34)27(32)29(30,35)26-22(37-2)16-21(17-23(26)39-30)38-15-7-6-14-31/h3-5,8-13,16-17,24-25,27,32,35H,6-7,14-15,31H2,1-2H3,(H,33,34)/t24-,25-,27-,29+,30+/m0/s1.

What are the key properties of (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

(1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid has a molecular weight of 535.59 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 129114315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).