[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C29H54O3Si — CID 10648352

About [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10648352) has the molecular formula C29H54O3Si and a molecular weight of 478.83 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10648352
• Molecular Formula: C29H54O3Si
• Molecular Weight: 478.83 g/mol
• Exact Mass: 478.38
• IUPAC Name: [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COCOC(C)(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C1CC1
• InChI: InChI=1S/C29H54O3Si/c1-21(13-16-24(22-14-15-22)28(5,6)31-20-30-8)23-17-18-25-26(12-11-19-29(23,25)7)32-33(9,10)27(2,3)4/h13,16,21-26H,11-12,14-15,17-20H2,1-10H3/b16-13+/t21-,23-,24-,25+,26+,29-/m1/s1
• InChIKey: VMLAWNMDPZGCNK-CRRHIEIPSA-N
• XLogP: 8.21
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.83
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 10648352) is [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is COCOC(C)(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C1CC1.

What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is VMLAWNMDPZGCNK-CRRHIEIPSA-N. The full InChI is InChI=1S/C29H54O3Si/c1-21(13-16-24(22-14-15-22)28(5,6)31-20-30-8)23-17-18-25-26(12-11-19-29(23,25)7)32-33(9,10)27(2,3)4/h13,16,21-26H,11-12,14-15,17-20H2,1-10H3/b16-13+/t21-,23-,24-,25+,26+,29-/m1/s1.

What are the key properties of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 478.83 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-cyclopropyl-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10648352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).