(3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C11H16O3Si — CID 134901001

IUPAC(3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[Si](C)(C)[C@H]1C=CC[C@H]2C(=O)OC(=O)[C@H]21
InChIInChI=1S/C11H16O3Si/c1-15(2,3)8-6-4-5-7-9(8)11(13)14-10(7)12/h4,6-9H,5H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyLAGWFXSALJMFGU-HRDYMLBCSA-N
MW224.33 g/mol
LogP1.97
Rot. Bonds1

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

(3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 134901001) has the molecular formula C11H16O3Si and a molecular weight of 224.33 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID134901001
Molecular FormulaC11H16O3Si
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name(3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESC[Si](C)(C)[C@H]1C=CC[C@H]2C(=O)OC(=O)[C@H]21
InChIInChI=1S/C11H16O3Si/c1-15(2,3)8-6-4-5-7-9(8)11(13)14-10(7)12/h4,6-9H,5H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyLAGWFXSALJMFGU-HRDYMLBCSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.97
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 134901001) is (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is C[Si](C)(C)[C@H]1C=CC[C@H]2C(=O)OC(=O)[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is LAGWFXSALJMFGU-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H16O3Si/c1-15(2,3)8-6-4-5-7-9(8)11(13)14-10(7)12/h4,6-9H,5H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 224.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-trimethylsilyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 134901001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).