(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde

C22H44O5Si2 — CID 169294460

About (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde

(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde (PubChem CID 169294460) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

• Compound Name: (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde
• PubChem CID: 169294460
• Molecular Formula: C22H44O5Si2
• Molecular Weight: 444.76 g/mol
• Exact Mass: 444.27
• IUPAC Name: (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@H](C=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H44O5Si2/c1-20(2,3)28(9,10)26-16-13-15(14-23)17-19(25-22(7,8)24-17)18(16)27-29(11,12)21(4,5)6/h14-19H,13H2,1-12H3/t15-,16-,17+,18+,19+/m0/s1
• InChIKey: MNFRYZYZHFCQSC-NTZUZEMLSA-N
• XLogP: 5.51
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde?

The IUPAC name of (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde (CID 169294460) is (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde.

What is the SMILES notation for (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde?

The canonical SMILES for (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@H](C=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde?

The InChIKey is MNFRYZYZHFCQSC-NTZUZEMLSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-20(2,3)28(9,10)26-16-13-15(14-23)17-19(25-22(7,8)24-17)18(16)27-29(11,12)21(4,5)6/h14-19H,13H2,1-12H3/t15-,16-,17+,18+,19+/m0/s1.

What are the key properties of (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde?

(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 444.76 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 169294460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).