5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C11H16O5Si — CID 123595978

IUPAC5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCOC(OC)[SiH2]C1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C11H16O5Si/c1-14-11(15-2)17-6-3-4-7-8(5-6)10(13)16-9(7)12/h3,7-8,11H,4-5,17H2,1-2H3
InChIKeyWTDBMQMJXCAMPQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.27
Rot. Bonds4

About 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 123595978) has the molecular formula C11H16O5Si and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID123595978
Molecular FormulaC11H16O5Si
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCOC(OC)[SiH2]C1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C11H16O5Si/c1-14-11(15-2)17-6-3-4-7-8(5-6)10(13)16-9(7)12/h3,7-8,11H,4-5,17H2,1-2H3
InChIKeyWTDBMQMJXCAMPQ-UHFFFAOYSA-N
XLogP-0.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 123595978) is 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is COC(OC)[SiH2]C1=CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is WTDBMQMJXCAMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5Si/c1-14-11(15-2)17-6-3-4-7-8(5-6)10(13)16-9(7)12/h3,7-8,11H,4-5,17H2,1-2H3.
What are the key properties of 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 256.33 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 123595978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).