[(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C22H38Br2OSi — CID 57079476

IUPAC[(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H](CC=C(Br)Br)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H38Br2OSi/c1-16(13-14-20(23)24)17-10-8-11-18-19(12-9-15-22(17,18)5)25-26(6,7)21(2,3)4/h10,14,16,18-19H,8-9,11-13,15H2,1-7H3/t16-,18+,19+,22-/m1/s1
InChIKeyKJALSFMEHKEPFE-PGVBMLAISA-N
MW506.44 g/mol
LogP8.56
Rot. Bonds5

About [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57079476) has the molecular formula C22H38Br2OSi and a molecular weight of 506.44 g/mol. Its IUPAC name is [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID57079476
Molecular FormulaC22H38Br2OSi
Molecular Weight506.44 g/mol
Exact Mass504.11
IUPAC Name[(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H](CC=C(Br)Br)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H38Br2OSi/c1-16(13-14-20(23)24)17-10-8-11-18-19(12-9-15-22(17,18)5)25-26(6,7)21(2,3)4/h10,14,16,18-19H,8-9,11-13,15H2,1-7H3/t16-,18+,19+,22-/m1/s1
InChIKeyKJALSFMEHKEPFE-PGVBMLAISA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 57079476) is [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is C[C@H](CC=C(Br)Br)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KJALSFMEHKEPFE-PGVBMLAISA-N. The full InChI is InChI=1S/C22H38Br2OSi/c1-16(13-14-20(23)24)17-10-8-11-18-19(12-9-15-22(17,18)5)25-26(6,7)21(2,3)4/h10,14,16,18-19H,8-9,11-13,15H2,1-7H3/t16-,18+,19+,22-/m1/s1.
What are the key properties of [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 506.44 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,8aR)-5-[(2R)-5,5-dibromopent-4-en-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57079476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).