[(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C29H56O3Si — CID 11005345

About [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11005345) has the molecular formula C29H56O3Si and a molecular weight of 480.85 g/mol. Its IUPAC name is [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11005345
• Molecular Formula: C29H56O3Si
• Molecular Weight: 480.85 g/mol
• Exact Mass: 480.40
• IUPAC Name: [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CCCCC(CCCC(C)(C)OCOC)C1=CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C29H56O3Si/c1-11-12-15-23(16-13-20-28(5,6)31-22-30-8)24-18-19-25-26(17-14-21-29(24,25)7)32-33(9,10)27(2,3)4/h18,23,25-26H,11-17,19-22H2,1-10H3/t23?,25?,26-,29+/m0/s1
• InChIKey: NXASJOZLAZWADW-KGELCFCASA-N
• XLogP: 8.89
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.85
LogP ≤ 5	8.89
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 [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 11005345) is [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CCCCC(CCCC(C)(C)OCOC)C1=CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is NXASJOZLAZWADW-KGELCFCASA-N. The full InChI is InChI=1S/C29H56O3Si/c1-11-12-15-23(16-13-20-28(5,6)31-22-30-8)24-18-19-25-26(17-14-21-29(24,25)7)32-33(9,10)27(2,3)4/h18,23,25-26H,11-17,19-22H2,1-10H3/t23?,25?,26-,29+/m0/s1.

What are the key properties of [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?

[(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 480.85 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7aS)-1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11005345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).