1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol

C24H48O5Si2 — CID 169294477

About 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol

1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol (PubChem CID 169294477) has the molecular formula C24H48O5Si2 and a molecular weight of 472.82 g/mol. Its IUPAC name is 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol
• PubChem CID: 169294477
• Molecular Formula: C24H48O5Si2
• Molecular Weight: 472.82 g/mol
• Exact Mass: 472.30
• IUPAC Name: 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol
• SMILES: CCC(O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C24H48O5Si2/c1-14-17(25)16-15-18(28-30(10,11)22(2,3)4)20(29-31(12,13)23(5,6)7)21-19(16)26-24(8,9)27-21/h15,17-21,25H,14H2,1-13H3/t17?,18-,19+,20+,21+/m0/s1
• InChIKey: BIHHDDLXVNSXNZ-AALCSNISSA-N
• XLogP: 6.00
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.82
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol?

The IUPAC name of 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol (CID 169294477) is 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol.

What is the SMILES notation for 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol?

The canonical SMILES for 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol is CCC(O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol?

The InChIKey is BIHHDDLXVNSXNZ-AALCSNISSA-N. The full InChI is InChI=1S/C24H48O5Si2/c1-14-17(25)16-15-18(28-30(10,11)22(2,3)4)20(29-31(12,13)23(5,6)7)21-19(16)26-24(8,9)27-21/h15,17-21,25H,14H2,1-13H3/t17?,18-,19+,20+,21+/m0/s1.

What are the key properties of 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol?

1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol has a molecular weight of 472.82 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol is sourced from PubChem (CID 169294477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).