4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate

C17H24O4 — CID 57343411

IUPAC4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(C)=O)[C@@H]3C[C@H]12
InChIInChI=1S/C17H24O4/c1-9(20-11(3)18)5-6-13-14-7-12-10(2)16(19)21-15(12)8-17(13,14)4/h9,12-15H,2,5-8H2,1,3-4H3/t9?,12-,13?,14+,15-,17-/m1/s1
InChIKeyGKEAAOPAQFBOCA-IBYCPIPGSA-N
MW292.38 g/mol
LogP2.86
Rot. Bonds4

About 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate

4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate (PubChem CID 57343411) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate.

Molecular Properties

Compound Name4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate
PubChem CID57343411
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(C)=O)[C@@H]3C[C@H]12
InChIInChI=1S/C17H24O4/c1-9(20-11(3)18)5-6-13-14-7-12-10(2)16(19)21-15(12)8-17(13,14)4/h9,12-15H,2,5-8H2,1,3-4H3/t9?,12-,13?,14+,15-,17-/m1/s1
InChIKeyGKEAAOPAQFBOCA-IBYCPIPGSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate with MolForge

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Related Compounds

(3aR,4aS,5R,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 124708380
(3aS,4aR,5R,5aS,6aS)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 11776781
[(2R)-4-[(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-2-oxo-3a,4,8,8a-tetrahydrocyclohepta[b]furan-6-yl]butan-2-yl] acetate
CID 162901420
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
[(3aS,4aR,7R,8R,8aS,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate
CID 95790013
[(3aR,4aR,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate
CID 163014463
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate
CID 57399824
(6S,8R,8aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 118701350
[(2S,4R)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867365
[(2R,4S)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867364
(1S,3R,7R,9R,10R,12R,14R)-9,14-dimethyl-4-methylidene-6,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradecane-5,13-dione
CID 101320208

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate?
The IUPAC name of 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate (CID 57343411) is 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate.
What is the SMILES notation for 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate?
The canonical SMILES for 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate is C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(C)=O)[C@@H]3C[C@H]12.
What is the InChIKey of 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate?
The InChIKey is GKEAAOPAQFBOCA-IBYCPIPGSA-N. The full InChI is InChI=1S/C17H24O4/c1-9(20-11(3)18)5-6-13-14-7-12-10(2)16(19)21-15(12)8-17(13,14)4/h9,12-15H,2,5-8H2,1,3-4H3/t9?,12-,13?,14+,15-,17-/m1/s1.
What are the key properties of 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate?
4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate has a molecular weight of 292.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate is sourced from PubChem (CID 57343411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).