(3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one

C23H32O3Si — CID 134960284

IUPAC(3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one
SMILESCC(C)(C)[Si](C)(C)OCC[C@]12C=CC(=O)C[C@H]1/C(=C/c1ccccc1)CO2
InChIInChI=1S/C23H32O3Si/c1-22(2,3)27(4,5)26-14-13-23-12-11-20(24)16-21(23)19(17-25-23)15-18-9-7-6-8-10-18/h6-12,15,21H,13-14,16-17H2,1-5H3/b19-15+/t21-,23+/m0/s1
InChIKeyXYLAQLVJLNVMKK-YNLHYXARSA-N
MW384.59 g/mol
LogP5.40
Rot. Bonds5

About (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one

(3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 134960284) has the molecular formula C23H32O3Si and a molecular weight of 384.59 g/mol. Its IUPAC name is (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID134960284
Molecular FormulaC23H32O3Si
Molecular Weight384.59 g/mol
Exact Mass384.21
IUPAC Name(3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one
SMILESCC(C)(C)[Si](C)(C)OCC[C@]12C=CC(=O)C[C@H]1/C(=C/c1ccccc1)CO2
InChIInChI=1S/C23H32O3Si/c1-22(2,3)27(4,5)26-14-13-23-12-11-20(24)16-21(23)19(17-25-23)15-18-9-7-6-8-10-18/h6-12,15,21H,13-14,16-17H2,1-5H3/b19-15+/t21-,23+/m0/s1
InChIKeyXYLAQLVJLNVMKK-YNLHYXARSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one (CID 134960284) is (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one is CC(C)(C)[Si](C)(C)OCC[C@]12C=CC(=O)C[C@H]1/C(=C/c1ccccc1)CO2.
What is the InChIKey of (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is XYLAQLVJLNVMKK-YNLHYXARSA-N. The full InChI is InChI=1S/C23H32O3Si/c1-22(2,3)27(4,5)26-14-13-23-12-11-20(24)16-21(23)19(17-25-23)15-18-9-7-6-8-10-18/h6-12,15,21H,13-14,16-17H2,1-5H3/b19-15+/t21-,23+/m0/s1.
What are the key properties of (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one?
(3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 384.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 134960284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).