(4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one

C21H32O5Si — CID 91758439

IUPAC(4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
SMILESC/C(O[Si](C)(C)C(C)(C)C)=C1\C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C21H32O5Si/c1-13-9-10-21(15(13)11-16(22)25-21)20(6)12-24-18(23)17(20)14(2)26-27(7,8)19(3,4)5/h11,13H,9-10,12H2,1-8H3/b17-14-/t13-,20-,21+/m1/s1
InChIKeyZABCLRITDABAJE-ZIFCNFRCSA-N
MW392.57 g/mol
LogP4.50
Rot. Bonds3

About (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one

(4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one (PubChem CID 91758439) has the molecular formula C21H32O5Si and a molecular weight of 392.57 g/mol. Its IUPAC name is (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
PubChem CID91758439
Molecular FormulaC21H32O5Si
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name(4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
SMILESC/C(O[Si](C)(C)C(C)(C)C)=C1\C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C21H32O5Si/c1-13-9-10-21(15(13)11-16(22)25-21)20(6)12-24-18(23)17(20)14(2)26-27(7,8)19(3,4)5/h11,13H,9-10,12H2,1-8H3/b17-14-/t13-,20-,21+/m1/s1
InChIKeyZABCLRITDABAJE-ZIFCNFRCSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
CID 25052807
(3aS,4R,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
CID 102481960
lithium (Z)-1-((S)-4-methyl-4-((4R,6aS)-4-methyl-2-oxo-2,4,5,6-tetrahydro-6aH-cyclopenta[b]furan-6a-yl)-2-oxodihydrofuran-3(2H)-ylidene)ethan-1-olate
CID 139598338
[1-(2,5-Dioxofuran-3-yl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methyl-2-trimethylsilylpropanoate
CID 88113542
[(2S)-2-[(4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-2-methyl-3-oxobutyl] acetate
CID 101863879
methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate
CID 102053681
(4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
CID 139598339

Frequently Asked Questions

What is the IUPAC name of (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
The IUPAC name of (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one (CID 91758439) is (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
The canonical SMILES for (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one is C/C(O[Si](C)(C)C(C)(C)C)=C1\C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2.
What is the InChIKey of (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
The InChIKey is ZABCLRITDABAJE-ZIFCNFRCSA-N. The full InChI is InChI=1S/C21H32O5Si/c1-13-9-10-21(15(13)11-16(22)25-21)20(6)12-24-18(23)17(20)14(2)26-27(7,8)19(3,4)5/h11,13H,9-10,12H2,1-8H3/b17-14-/t13-,20-,21+/m1/s1.
What are the key properties of (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
(4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one has a molecular weight of 392.57 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aS)-6a-[(3S,4E)-4-[1-[tert-butyl(dimethyl)silyl]oxyethylidene]-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 91758439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).