3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid

C26H30O6 — CID 91533435

About 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid

3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (PubChem CID 91533435) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
• PubChem CID: 91533435
• Molecular Formula: C26H30O6
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.20
• IUPAC Name: 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
• SMILES: CC(C)(Oc1ccccc1)C(O)C=C[C@H]1C(O)CC2Oc3c(CCC(=O)O)cccc3C21
• InChI: InChI=1S/C26H30O6/c1-26(2,32-17-8-4-3-5-9-17)22(28)13-12-18-20(27)15-21-24(18)19-10-6-7-16(25(19)31-21)11-14-23(29)30/h3-10,12-13,18,20-22,24,27-28H,11,14-15H2,1-2H3,(H,29,30)/t18-,20?,21?,22?,24?/m0/s1
• InChIKey: MRMHDWIYIBISAR-GCSDAJTLSA-N
• XLogP: 3.70
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?

The IUPAC name of 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (CID 91533435) is 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.

What is the SMILES notation for 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?

The canonical SMILES for 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is CC(C)(Oc1ccccc1)C(O)C=C[C@H]1C(O)CC2Oc3c(CCC(=O)O)cccc3C21.

What is the InChIKey of 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?

The InChIKey is MRMHDWIYIBISAR-GCSDAJTLSA-N. The full InChI is InChI=1S/C26H30O6/c1-26(2,32-17-8-4-3-5-9-17)22(28)13-12-18-20(27)15-21-24(18)19-10-6-7-16(25(19)31-21)11-14-23(29)30/h3-10,12-13,18,20-22,24,27-28H,11,14-15H2,1-2H3,(H,29,30)/t18-,20?,21?,22?,24?/m0/s1.

What are the key properties of 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?

3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid has a molecular weight of 438.52 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 91533435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).