4-[(1R,2R,3aS,8bS)-2-acetyloxy-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

C26H32O6 — CID 146579887

IUPAC4-[(1R,2R,3aS,8bS)-2-acetyloxy-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
SMILESCC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C26H32O6/c1-4-5-8-16(2)21(28)14-13-19-22(31-17(3)27)15-23-25(19)20-11-6-9-18(26(20)32-23)10-7-12-24(29)30/h6,9,11,13-14,16,19,21-23,25,28H,7-8,10,12,15H2,1-3H3,(H,29,30)/b14-13+/t16-,19-,21+,22+,23-,25-/m0/s1
InChIKeyGZVBXQXMEGFTOR-FGVQWHKPSA-N
MW440.54 g/mol
LogP3.86
Rot. Bonds9

About 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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

4-[(1R,2R,3aS,8bS)-2-acetyloxy-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 (PubChem CID 146579887) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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.

Molecular Properties

Compound Name4-[(1R,2R,3aS,8bS)-2-acetyloxy-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
PubChem CID146579887
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name4-[(1R,2R,3aS,8bS)-2-acetyloxy-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
SMILESCC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C26H32O6/c1-4-5-8-16(2)21(28)14-13-19-22(31-17(3)27)15-23-25(19)20-11-6-9-18(26(20)32-23)10-7-12-24(29)30/h6,9,11,13-14,16,19,21-23,25,28H,7-8,10,12,15H2,1-3H3,(H,29,30)/b14-13+/t16-,19-,21+,22+,23-,25-/m0/s1
InChIKeyGZVBXQXMEGFTOR-FGVQWHKPSA-N
XLogP3.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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 with MolForge

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Related Compounds

4-[(1R,2R,3aS,8bS)-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-methoxycarbonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146579888
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-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 163681933
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
4-[(1R,3aS,8bS)-1-[(E,3S)-4-methyl-3-trimethylsilyloxyoct-1-en-6-ynyl]-2-trimethylsilyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 90215685
potassium 4-[(1R,2R,3aS,8bS)-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]butanoate
CID 71515442
5-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]pentan-2-one;(E,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-one
CID 162134690
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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?
The IUPAC name of 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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 146579887) is 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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.
What is the SMILES notation for 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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?
The canonical SMILES for 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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 is CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1OC(C)=O.
What is the InChIKey of 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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?
The InChIKey is GZVBXQXMEGFTOR-FGVQWHKPSA-N. The full InChI is InChI=1S/C26H32O6/c1-4-5-8-16(2)21(28)14-13-19-22(31-17(3)27)15-23-25(19)20-11-6-9-18(26(20)32-23)10-7-12-24(29)30/h6,9,11,13-14,16,19,21-23,25,28H,7-8,10,12,15H2,1-3H3,(H,29,30)/b14-13+/t16-,19-,21+,22+,23-,25-/m0/s1.
What are the key properties of 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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?
4-[(1R,2R,3aS,8bS)-2-acetyloxy-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 has a molecular weight of 440.54 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,3aS,8bS)-2-acetyloxy-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 is sourced from PubChem (CID 146579887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).