(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

C27H31F3O5 — CID 90852624

IUPAC(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
SMILESCC(C)(Oc1ccccc1)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCC(O)C(F)(F)F)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C27H31F3O5/c1-26(2,35-17-8-4-3-5-9-17)22(32)14-12-18-20(31)15-21-24(18)19-10-6-7-16(25(19)34-21)11-13-23(33)27(28,29)30/h3-10,12,14,18,20-24,31-33H,11,13,15H2,1-2H3/t18-,20+,21-,22+,23?,24-/m0/s1
InChIKeyRMEOHFUMFOBEJT-SZKDLUKNSA-N
MW492.53 g/mol
LogP4.54
Rot. Bonds8

About (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

(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 (PubChem CID 90852624) has the molecular formula C27H31F3O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90852624
Molecular FormulaC27H31F3O5
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name(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
SMILESCC(C)(Oc1ccccc1)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCC(O)C(F)(F)F)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C27H31F3O5/c1-26(2,35-17-8-4-3-5-9-17)22(32)14-12-18-20(31)15-21-24(18)19-10-6-7-16(25(19)34-21)11-13-23(33)27(28,29)30/h3-10,12,14,18,20-24,31-33H,11,13,15H2,1-2H3/t18-,20+,21-,22+,23?,24-/m0/s1
InChIKeyRMEOHFUMFOBEJT-SZKDLUKNSA-N
XLogP4.54
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
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-(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
(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(Oc1ccccc1)[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCC(O)C(F)(F)F)c3O[C@H]2C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is RMEOHFUMFOBEJT-SZKDLUKNSA-N. The full InChI is InChI=1S/C27H31F3O5/c1-26(2,35-17-8-4-3-5-9-17)22(32)14-12-18-20(31)15-21-24(18)19-10-6-7-16(25(19)34-21)11-13-23(33)27(28,29)30/h3-10,12,14,18,20-24,31-33H,11,13,15H2,1-2H3/t18-,20+,21-,22+,23?,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90852624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).