(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol

C23H30O2 — CID 155258442

IUPAC(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol
SMILESCC#CCCC(O)/C=C/C1CCC2Oc3c(CCCC)cccc3C12
InChIInChI=1S/C23H30O2/c1-3-5-7-11-19(24)15-13-17-14-16-21-22(17)20-12-8-10-18(9-6-4-2)23(20)25-21/h8,10,12-13,15,17,19,21-22,24H,4,6-7,9,11,14,16H2,1-2H3/b15-13+
InChIKeyHVAAHTGPRURBIK-FYWRMAATSA-N
MW338.49 g/mol
LogP5.00
Rot. Bonds7

About (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol

(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol (PubChem CID 155258442) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol
PubChem CID155258442
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol
SMILESCC#CCCC(O)/C=C/C1CCC2Oc3c(CCCC)cccc3C12
InChIInChI=1S/C23H30O2/c1-3-5-7-11-19(24)15-13-17-14-16-21-22(17)20-12-8-10-18(9-6-4-2)23(20)25-21/h8,10,12-13,15,17,19,21-22,24H,4,6-7,9,11,14,16H2,1-2H3/b15-13+
InChIKeyHVAAHTGPRURBIK-FYWRMAATSA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 168890024
2-nitrooxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890043
2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890061
(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
(E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol
CID 155258430
(1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 91212982
methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 145379608
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
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,N-diethylbutanamide
CID 90923609
methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 145259709
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol?
The IUPAC name of (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol (CID 155258442) is (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol.
What is the SMILES notation for (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol?
The canonical SMILES for (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol is CC#CCCC(O)/C=C/C1CCC2Oc3c(CCCC)cccc3C12.
What is the InChIKey of (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol?
The InChIKey is HVAAHTGPRURBIK-FYWRMAATSA-N. The full InChI is InChI=1S/C23H30O2/c1-3-5-7-11-19(24)15-13-17-14-16-21-22(17)20-12-8-10-18(9-6-4-2)23(20)25-21/h8,10,12-13,15,17,19,21-22,24H,4,6-7,9,11,14,16H2,1-2H3/b15-13+.
What are the key properties of (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol?
(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol has a molecular weight of 338.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol is sourced from PubChem (CID 155258442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).