1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine

C40H69NO4Si2 — CID 90424235

About 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine

1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine (PubChem CID 90424235) has the molecular formula C40H69NO4Si2 and a molecular weight of 684.17 g/mol. Its IUPAC name is 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine
• PubChem CID: 90424235
• Molecular Formula: C40H69NO4Si2
• Molecular Weight: 684.17 g/mol
• Exact Mass: 683.48
• IUPAC Name: 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine
• SMILES: C=C1CC[C@H]2[C@H](CNCc3ccc4c(c3)OCO4)[C@@H]([C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
• InChI: InChI=1S/C40H69NO4Si2/c1-28-14-16-33-32(25-41-24-29-15-17-35-36(22-29)43-27-42-35)34(19-21-39(28,33)8)40(9)20-18-31(45-47(12,13)38(5,6)7)23-30(40)26-44-46(10,11)37(2,3)4/h15,17,22,30-34,41H,1,14,16,18-21,23-27H2,2-13H3/t30-,31+,32+,33+,34+,39-,40+/m1/s1
• InChIKey: NVQVGDXBYLHCEK-ASVBGZTBSA-N
• XLogP: 10.72
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.17
LogP ≤ 5	10.72
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-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine?

The IUPAC name of 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine (CID 90424235) is 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine.

What is the SMILES notation for 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine?

The canonical SMILES for 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine is C=C1CC[C@H]2[C@H](CNCc3ccc4c(c3)OCO4)[C@@H]([C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.

What is the InChIKey of 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine?

The InChIKey is NVQVGDXBYLHCEK-ASVBGZTBSA-N. The full InChI is InChI=1S/C40H69NO4Si2/c1-28-14-16-33-32(25-41-24-29-15-17-35-36(22-29)43-27-42-35)34(19-21-39(28,33)8)40(9)20-18-31(45-47(12,13)38(5,6)7)23-30(40)26-44-46(10,11)37(2,3)4/h15,17,22,30-34,41H,1,14,16,18-21,23-27H2,2-13H3/t30-,31+,32+,33+,34+,39-,40+/m1/s1.

What are the key properties of 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine?

1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine has a molecular weight of 684.17 g/mol, XLogP of 10.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine is sourced from PubChem (CID 90424235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).