(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

C28H36O5 — CID 59112157

IUPAC(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
SMILESCC(C)(CO)Cc1cccc2c1O[C@H]1C[C@@H](O)C(/C=C/[C@@H](O)C(C)(C)Oc3ccccc3)[C@@H]21
InChIInChI=1S/C28H36O5/c1-27(2,17-29)16-18-9-8-12-21-25-20(22(30)15-23(25)32-26(18)21)13-14-24(31)28(3,4)33-19-10-6-5-7-11-19/h5-14,20,22-25,29-31H,15-17H2,1-4H3/b14-13+/t20?,22-,23+,24-,25+/m1/s1
InChIKeyZIHSWEIELKXFOJ-SRPSFOFTSA-N
MW452.59 g/mol
LogP4.25
Rot. Bonds8

About (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

(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 (PubChem CID 59112157) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59112157
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(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
SMILESCC(C)(CO)Cc1cccc2c1O[C@H]1C[C@@H](O)C(/C=C/[C@@H](O)C(C)(C)Oc3ccccc3)[C@@H]21
InChIInChI=1S/C28H36O5/c1-27(2,17-29)16-18-9-8-12-21-25-20(22(30)15-23(25)32-26(18)21)13-14-24(31)28(3,4)33-19-10-6-5-7-11-19/h5-14,20,22-25,29-31H,15-17H2,1-4H3/b14-13+/t20?,22-,23+,24-,25+/m1/s1
InChIKeyZIHSWEIELKXFOJ-SRPSFOFTSA-N
XLogP4.25
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
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)-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 146426528
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
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-phenylbutanamide
CID 91115239
(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
(1R,2R,3aS,8bS)-1-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 21037859

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(CO)Cc1cccc2c1O[C@H]1C[C@@H](O)C(/C=C/[C@@H](O)C(C)(C)Oc3ccccc3)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is ZIHSWEIELKXFOJ-SRPSFOFTSA-N. The full InChI is InChI=1S/C28H36O5/c1-27(2,17-29)16-18-9-8-12-21-25-20(22(30)15-23(25)32-26(18)21)13-14-24(31)28(3,4)33-19-10-6-5-7-11-19/h5-14,20,22-25,29-31H,15-17H2,1-4H3/b14-13+/t20?,22-,23+,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59112157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).