(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

C27H35O5P — CID 59056998

IUPAC(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
SMILESCC(C)(Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCP(C)(C)=O)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C27H35O5P/c1-27(2,32-19-10-6-5-7-11-19)24(29)14-13-20-22(28)17-23-25(20)21-12-8-9-18(26(21)31-23)15-16-33(3,4)30/h5-14,20,22-25,28-29H,15-17H2,1-4H3/b14-13+/t20-,22+,23-,24+,25-/m0/s1
InChIKeyGLZASZFETUYQQT-RWJYBYLNSA-N
MW470.55 g/mol
LogP4.85
Rot. Bonds8

About (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

(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 (PubChem CID 59056998) has the molecular formula C27H35O5P and a molecular weight of 470.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59056998
Molecular FormulaC27H35O5P
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name(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
SMILESCC(C)(Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCP(C)(C)=O)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C27H35O5P/c1-27(2,32-19-10-6-5-7-11-19)24(29)14-13-20-22(28)17-23-25(20)21-12-8-9-18(26(21)31-23)15-16-33(3,4)30/h5-14,20,22-25,28-29H,15-17H2,1-4H3/b14-13+/t20-,22+,23-,24+,25-/m0/s1
InChIKeyGLZASZFETUYQQT-RWJYBYLNSA-N
XLogP4.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
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)-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
(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
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
(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,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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCP(C)(C)=O)c3O[C@H]2C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is GLZASZFETUYQQT-RWJYBYLNSA-N. The full InChI is InChI=1S/C27H35O5P/c1-27(2,32-19-10-6-5-7-11-19)24(29)14-13-20-22(28)17-23-25(20)21-12-8-9-18(26(21)31-23)15-16-33(3,4)30/h5-14,20,22-25,28-29H,15-17H2,1-4H3/b14-13+/t20-,22+,23-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.55 g/mol, XLogP of 4.85, 8 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-(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 is sourced from PubChem (CID 59056998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).