(3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine

C23H37NO3Si — CID 101074075

About (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine

(3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine (PubChem CID 101074075) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine.

Molecular Properties

• Compound Name: (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine
• PubChem CID: 101074075
• Molecular Formula: C23H37NO3Si
• Molecular Weight: 403.64 g/mol
• Exact Mass: 403.25
• IUPAC Name: (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine
• SMILES: CC1(C)O[C@H]2[C@H](C=CCC(NCc3ccccc3)[C@@H]2O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C23H37NO3Si/c1-22(2,3)28(6,7)27-20-18(24-16-17-12-9-8-10-13-17)14-11-15-19-21(20)26-23(4,5)25-19/h8-13,15,18-21,24H,14,16H2,1-7H3/t18?,19-,20-,21-/m0/s1
• InChIKey: ZWQCELPHALRUCQ-KTYMLHDXSA-N
• XLogP: 5.02
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine?

The IUPAC name of (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine (CID 101074075) is (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine.

What is the SMILES notation for (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine?

The canonical SMILES for (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine is CC1(C)O[C@H]2[C@H](C=CCC(NCc3ccccc3)[C@@H]2O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine?

The InChIKey is ZWQCELPHALRUCQ-KTYMLHDXSA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-22(2,3)28(6,7)27-20-18(24-16-17-12-9-8-10-13-17)14-11-15-19-21(20)26-23(4,5)25-19/h8-13,15,18-21,24H,14,16H2,1-7H3/t18?,19-,20-,21-/m0/s1.

What are the key properties of (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine?

(3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine has a molecular weight of 403.64 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine is sourced from PubChem (CID 101074075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).