(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione

C11H14O4Si — CID 134924123

IUPAC(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione
SMILESC[Si](C)(C)C1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1=O
InChIInChI=1S/C11H14O4Si/c1-16(2,3)7-5-4-6-8(9(7)12)11(14)15-10(6)13/h5-6,8H,4H2,1-3H3/t6-,8-/m0/s1
InChIKeyZGKHSHXRAGWIFG-XPUUQOCRSA-N
MW238.31 g/mol
LogP1.08
Rot. Bonds1

About (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione

(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione (PubChem CID 134924123) has the molecular formula C11H14O4Si and a molecular weight of 238.31 g/mol. Its IUPAC name is (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione.

Molecular Properties

Compound Name(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione
PubChem CID134924123
Molecular FormulaC11H14O4Si
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione
SMILESC[Si](C)(C)C1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1=O
InChIInChI=1S/C11H14O4Si/c1-16(2,3)7-5-4-6-8(9(7)12)11(14)15-10(6)13/h5-6,8H,4H2,1-3H3/t6-,8-/m0/s1
InChIKeyZGKHSHXRAGWIFG-XPUUQOCRSA-N
XLogP1.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione?
The IUPAC name of (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione (CID 134924123) is (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione.
What is the SMILES notation for (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione?
The canonical SMILES for (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione is C[Si](C)(C)C1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione?
The InChIKey is ZGKHSHXRAGWIFG-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H14O4Si/c1-16(2,3)7-5-4-6-8(9(7)12)11(14)15-10(6)13/h5-6,8H,4H2,1-3H3/t6-,8-/m0/s1.
What are the key properties of (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione?
(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione has a molecular weight of 238.31 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione is sourced from PubChem (CID 134924123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).