methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

C17H20O4 — CID 145379608

IUPACmethyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@H]1CCC(C=O)[C@@H]21
InChIInChI=1S/C17H20O4/c1-20-15(19)7-3-5-11-4-2-6-13-16-12(10-18)8-9-14(16)21-17(11)13/h2,4,6,10,12,14,16H,3,5,7-9H2,1H3/t12?,14-,16-/m0/s1
InChIKeyDNTWTWYBXAURAI-DBQWNMKUSA-N
MW288.34 g/mol
LogP2.64
Rot. Bonds5

About methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 145379608) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
PubChem CID145379608
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@H]1CCC(C=O)[C@@H]21
InChIInChI=1S/C17H20O4/c1-20-15(19)7-3-5-11-4-2-6-13-16-12(10-18)8-9-14(16)21-17(11)13/h2,4,6,10,12,14,16H,3,5,7-9H2,1H3/t12?,14-,16-/m0/s1
InChIKeyDNTWTWYBXAURAI-DBQWNMKUSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate with MolForge

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Related Compounds

methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 145259709
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
methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 118533906
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
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
(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
methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 154429211
(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
CID 162048676
[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate
CID 67832531
methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71134766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The IUPAC name of methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 145379608) is methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.
What is the SMILES notation for methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The canonical SMILES for methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is COC(=O)CCCc1cccc2c1O[C@H]1CCC(C=O)[C@@H]21.
What is the InChIKey of methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The InChIKey is DNTWTWYBXAURAI-DBQWNMKUSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-15(19)7-3-5-11-4-2-6-13-16-12(10-18)8-9-14(16)21-17(11)13/h2,4,6,10,12,14,16H,3,5,7-9H2,1H3/t12?,14-,16-/m0/s1.
What are the key properties of methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate has a molecular weight of 288.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 145379608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).