[(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane

C30H54O3Si — CID 67696697

IUPAC[(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCCC[C@H](C)CO[C@H]1CCC=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CCO3)[C@H]21
InChIInChI=1S/C30H54O3Si/c1-9-11-22(2)21-32-28-13-10-12-24-15-14-23(3)27(29(24)28)17-16-25-20-26(18-19-31-25)33-34(7,8)30(4,5)6/h12,14-15,22-23,25-29H,9-11,13,16-21H2,1-8H3/t22-,23+,25+,26+,27-,28-,29-/m0/s1
InChIKeyCJVQMUMVYJTKEA-APCISXJISA-N
MW490.85 g/mol
LogP8.32
Rot. Bonds10

About [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane

[(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 67696697) has the molecular formula C30H54O3Si and a molecular weight of 490.85 g/mol. Its IUPAC name is [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID67696697
Molecular FormulaC30H54O3Si
Molecular Weight490.85 g/mol
Exact Mass490.38
IUPAC Name[(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCCC[C@H](C)CO[C@H]1CCC=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CCO3)[C@H]21
InChIInChI=1S/C30H54O3Si/c1-9-11-22(2)21-32-28-13-10-12-24-15-14-23(3)27(29(24)28)17-16-25-20-26(18-19-31-25)33-34(7,8)30(4,5)6/h12,14-15,22-23,25-29H,9-11,13,16-21H2,1-8H3/t22-,23+,25+,26+,27-,28-,29-/m0/s1
InChIKeyCJVQMUMVYJTKEA-APCISXJISA-N
XLogP8.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.85
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane (CID 67696697) is [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane is CCC[C@H](C)CO[C@H]1CCC=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CCO3)[C@H]21.
What is the InChIKey of [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is CJVQMUMVYJTKEA-APCISXJISA-N. The full InChI is InChI=1S/C30H54O3Si/c1-9-11-22(2)21-32-28-13-10-12-24-15-14-23(3)27(29(24)28)17-16-25-20-26(18-19-31-25)33-34(7,8)30(4,5)6/h12,14-15,22-23,25-29H,9-11,13,16-21H2,1-8H3/t22-,23+,25+,26+,27-,28-,29-/m0/s1.
What are the key properties of [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
[(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 490.85 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-[2-[(1S,2R,8S,8aR)-2-methyl-8-[(2S)-2-methylpentoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 67696697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).