2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid

C14H22O4Si — CID 11977145

IUPAC2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
SMILESC[Si](C)(C)C[C@H]1C=C[C@H](CC(=O)O)[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C14H22O4Si/c1-19(2,3)8-10-5-4-9(6-12(15)16)11-7-13(17)18-14(10)11/h4-5,9-11,14H,6-8H2,1-3H3,(H,15,16)/t9-,10-,11+,14-/m1/s1
InChIKeyXXGLUPJRUNNIGY-NJBDSQKTSA-N
MW282.41 g/mol
LogP2.53
Rot. Bonds4

About 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid

2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid (PubChem CID 11977145) has the molecular formula C14H22O4Si and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
PubChem CID11977145
Molecular FormulaC14H22O4Si
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
SMILESC[Si](C)(C)C[C@H]1C=C[C@H](CC(=O)O)[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C14H22O4Si/c1-19(2,3)8-10-5-4-9(6-12(15)16)11-7-13(17)18-14(10)11/h4-5,9-11,14H,6-8H2,1-3H3,(H,15,16)/t9-,10-,11+,14-/m1/s1
InChIKeyXXGLUPJRUNNIGY-NJBDSQKTSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
The IUPAC name of 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid (CID 11977145) is 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
The canonical SMILES for 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid is C[Si](C)(C)C[C@H]1C=C[C@H](CC(=O)O)[C@@H]2CC(=O)O[C@@H]21.
What is the InChIKey of 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
The InChIKey is XXGLUPJRUNNIGY-NJBDSQKTSA-N. The full InChI is InChI=1S/C14H22O4Si/c1-19(2,3)8-10-5-4-9(6-12(15)16)11-7-13(17)18-14(10)11/h4-5,9-11,14H,6-8H2,1-3H3,(H,15,16)/t9-,10-,11+,14-/m1/s1.
What are the key properties of 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid?
2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid has a molecular weight of 282.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,7S,7aS)-2-oxo-7-(trimethylsilylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid is sourced from PubChem (CID 11977145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).