(3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C14H22O3Si — CID 134979942

IUPAC(3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC[Si](CC)(CC)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C14H22O3Si/c1-4-18(5-2,6-3)10-7-8-11-12(9-10)14(16)17-13(11)15/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyGMOOFYKXAMCARJ-NEPJUHHUSA-N
MW266.41 g/mol
LogP3.07
Rot. Bonds4

About (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 134979942) has the molecular formula C14H22O3Si and a molecular weight of 266.41 g/mol. Its IUPAC name is (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID134979942
Molecular FormulaC14H22O3Si
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name(3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC[Si](CC)(CC)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C14H22O3Si/c1-4-18(5-2,6-3)10-7-8-11-12(9-10)14(16)17-13(11)15/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyGMOOFYKXAMCARJ-NEPJUHHUSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 134979942) is (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC[Si](CC)(CC)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is GMOOFYKXAMCARJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22O3Si/c1-4-18(5-2,6-3)10-7-8-11-12(9-10)14(16)17-13(11)15/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 266.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-triethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 134979942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).