[(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol

C27H50O4Si — CID 11798448

About [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol

[(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol (PubChem CID 11798448) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol.

Molecular Properties

• Compound Name: [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol
• PubChem CID: 11798448
• Molecular Formula: C27H50O4Si
• Molecular Weight: 466.78 g/mol
• Exact Mass: 466.35
• IUPAC Name: [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol
• SMILES: C[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CO)[C@@]1(CCOC1CCCCO1)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H50O4Si/c1-21-13-14-22-23(11-10-15-26(22,5)19-28)27(21,20-31-32(6,7)25(2,3)4)16-18-30-24-12-8-9-17-29-24/h14,21,23-24,28H,8-13,15-20H2,1-7H3/t21-,23-,24?,26+,27+/m1/s1
• InChIKey: IJBMZCAHXWLKNY-HIKWIPDNSA-N
• XLogP: 6.69
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.78
LogP ≤ 5	6.69
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 [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol?

The IUPAC name of [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol (CID 11798448) is [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol.

What is the SMILES notation for [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol?

The canonical SMILES for [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol is C[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CO)[C@@]1(CCOC1CCCCO1)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol?

The InChIKey is IJBMZCAHXWLKNY-HIKWIPDNSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-21-13-14-22-23(11-10-15-26(22,5)19-28)27(21,20-31-32(6,7)25(2,3)4)16-18-30-24-12-8-9-17-29-24/h14,21,23-24,28H,8-13,15-20H2,1-7H3/t21-,23-,24?,26+,27+/m1/s1.

What are the key properties of [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol?

[(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol has a molecular weight of 466.78 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 11798448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).