4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C22H40O5Si2 — CID 134943297

IUPAC4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)(C)[Si](C)(C)OCC1C=CC(CO[Si](C)(C)C(C)(C)C)C2C(=O)OC(=O)C12
InChIInChI=1S/C22H40O5Si2/c1-21(2,3)28(7,8)25-13-15-11-12-16(14-26-29(9,10)22(4,5)6)18-17(15)19(23)27-20(18)24/h11-12,15-18H,13-14H2,1-10H3
InChIKeySTEDPPIREQOTMO-UHFFFAOYSA-N
MW440.73 g/mol
LogP5.15
Rot. Bonds6

About 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 134943297) has the molecular formula C22H40O5Si2 and a molecular weight of 440.73 g/mol. Its IUPAC name is 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID134943297
Molecular FormulaC22H40O5Si2
Molecular Weight440.73 g/mol
Exact Mass440.24
IUPAC Name4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)(C)[Si](C)(C)OCC1C=CC(CO[Si](C)(C)C(C)(C)C)C2C(=O)OC(=O)C12
InChIInChI=1S/C22H40O5Si2/c1-21(2,3)28(7,8)25-13-15-11-12-16(14-26-29(9,10)22(4,5)6)18-17(15)19(23)27-20(18)24/h11-12,15-18H,13-14H2,1-10H3
InChIKeySTEDPPIREQOTMO-UHFFFAOYSA-N
XLogP5.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 55.15
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 134943297) is 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC(C)(C)[Si](C)(C)OCC1C=CC(CO[Si](C)(C)C(C)(C)C)C2C(=O)OC(=O)C12.
What is the InChIKey of 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is STEDPPIREQOTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5Si2/c1-21(2,3)28(7,8)25-13-15-11-12-16(14-26-29(9,10)22(4,5)6)18-17(15)19(23)27-20(18)24/h11-12,15-18H,13-14H2,1-10H3.
What are the key properties of 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 440.73 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 134943297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).