(1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol

C26H31N3O4 — CID 90898165

IUPAC(1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
SMILESCC(C)(Oc1ccccc1)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCN=[N+]=[N-])c3O[C@H]2C[C@H]1O
InChIInChI=1S/C26H31N3O4/c1-26(2,33-18-10-4-3-5-11-18)23(31)14-13-19-21(30)16-22-24(19)20-12-6-8-17(25(20)32-22)9-7-15-28-29-27/h3-6,8,10-14,19,21-24,30-31H,7,9,15-16H2,1-2H3/t19-,21+,22-,23+,24-/m0/s1
InChIKeyXFJZGRQSIDPXPL-IBXSQZDTSA-N
MW449.55 g/mol
LogP4.93
Rot. Bonds9

About (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol

(1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (PubChem CID 90898165) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.

Molecular Properties

Compound Name(1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
PubChem CID90898165
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
SMILESCC(C)(Oc1ccccc1)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCN=[N+]=[N-])c3O[C@H]2C[C@H]1O
InChIInChI=1S/C26H31N3O4/c1-26(2,33-18-10-4-3-5-11-18)23(31)14-13-19-21(30)16-22-24(19)20-12-6-8-17(25(20)32-22)9-7-15-28-29-27/h3-6,8,10-14,19,21-24,30-31H,7,9,15-16H2,1-2H3/t19-,21+,22-,23+,24-/m0/s1
InChIKeyXFJZGRQSIDPXPL-IBXSQZDTSA-N
XLogP4.93
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
(1R,2R,3aS,8bS)-5-(2-dimethylphosphorylethyl)-1-[(E,3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 59056998
(1R,2R,3aS,8bS)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-5-(4,4,4-trifluoro-3-hydroxybutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 90852624
sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 59946030
(2R,3aS,8bS)-5-(3-hydroxy-2,2-dimethylpropyl)-1-[(E,3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 59112157
(1R,2R,3aS,8bS)-5-[4-(diethylamino)butyl]-1-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 91151775
4-[(1R,2R)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 129238985
4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 101022181
methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 129239060
potassium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71515442
methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 163811405
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-propylbutanamide
CID 90945604

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
The IUPAC name of (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (CID 90898165) is (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.
What is the SMILES notation for (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
The canonical SMILES for (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol is CC(C)(Oc1ccccc1)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCN=[N+]=[N-])c3O[C@H]2C[C@H]1O.
What is the InChIKey of (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
The InChIKey is XFJZGRQSIDPXPL-IBXSQZDTSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,33-18-10-4-3-5-11-18)23(31)14-13-19-21(30)16-22-24(19)20-12-6-8-17(25(20)32-22)9-7-15-28-29-27/h3-6,8,10-14,19,21-24,30-31H,7,9,15-16H2,1-2H3/t19-,21+,22-,23+,24-/m0/s1.
What are the key properties of (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
(1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol has a molecular weight of 449.55 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,8bS)-5-(3-azidopropyl)-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol is sourced from PubChem (CID 90898165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).