ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate

C30H38O5Si — CID 54364816

About ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate

ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate (PubChem CID 54364816) has the molecular formula C30H38O5Si and a molecular weight of 506.72 g/mol. Its IUPAC name is ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate
• PubChem CID: 54364816
• Molecular Formula: C30H38O5Si
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.25
• IUPAC Name: ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate
• SMILES: C=C1C(=CC(=O)OCC)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC12
• InChI: InChI=1S/C30H38O5Si/c1-8-32-26(31)20-22-19-25(28-27(21(22)2)33-30(6,7)34-28)35-36(29(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20,25,27-28H,2,8,19H2,1,3-7H3
• InChIKey: UPAXSCWWUBWIIC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate?

The IUPAC name of ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate (CID 54364816) is ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate.

What is the SMILES notation for ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate?

The canonical SMILES for ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate is C=C1C(=CC(=O)OCC)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC12.

What is the InChIKey of ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate?

The InChIKey is UPAXSCWWUBWIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5Si/c1-8-32-26(31)20-22-19-25(28-27(21(22)2)33-30(6,7)34-28)35-36(29(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20,25,27-28H,2,8,19H2,1,3-7H3.

What are the key properties of ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate?

ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate has a molecular weight of 506.72 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]acetate is sourced from PubChem (CID 54364816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).