(1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol

C28H33N3O5 — CID 163705286

About (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol

(1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol (PubChem CID 163705286) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol.

Molecular Properties

• Compound Name: (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol
• PubChem CID: 163705286
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol
• SMILES: CO[C@@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(N)cc3)Oc3cc(OCCN)cc(OCCN)c3[C@]12O
• InChI: InChI=1S/C28H33N3O5/c1-33-25-17-22(18-5-3-2-4-6-18)28(19-7-9-20(31)10-8-19)27(25,32)26-23(35-14-12-30)15-21(34-13-11-29)16-24(26)36-28/h2-10,15-16,22,25,32H,11-14,17,29-31H2,1H3/t22-,25+,27+,28-/m0/s1
• InChIKey: XCWIYFQRHDZYSV-CEYYOHNYSA-N
• XLogP: 2.62
• TPSA: 135.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol?

The IUPAC name of (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol (CID 163705286) is (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol.

What is the SMILES notation for (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol?

The canonical SMILES for (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol is CO[C@@H]1C[C@@H](c2ccccc2)[C@]2(c3ccc(N)cc3)Oc3cc(OCCN)cc(OCCN)c3[C@]12O.

What is the InChIKey of (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol?

The InChIKey is XCWIYFQRHDZYSV-CEYYOHNYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-33-25-17-22(18-5-3-2-4-6-18)28(19-7-9-20(31)10-8-19)27(25,32)26-23(35-14-12-30)15-21(34-13-11-29)16-24(26)36-28/h2-10,15-16,22,25,32H,11-14,17,29-31H2,1H3/t22-,25+,27+,28-/m0/s1.

What are the key properties of (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol?

(1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol has a molecular weight of 491.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,8bS)-6,8-bis(2-aminoethoxy)-3a-(4-aminophenyl)-1-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol is sourced from PubChem (CID 163705286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).