[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C26H45BrOSi — CID 70187183

IUPAC[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=CBr)CCC[C@]21C
InChIInChI=1S/C26H45BrOSi/c1-19(22-11-12-23-21(18-27)10-9-14-26(22,23)6)16-20-13-15-25(5,17-20)28-29(7,8)24(2,3)4/h13,15,18-20,22-23H,9-12,14,16-17H2,1-8H3/t19-,20+,22-,23?,25-,26+/m1/s1
InChIKeyHFWISRRMPQAYFY-RIGJNUPUSA-N
MW481.64 g/mol
LogP8.86
Rot. Bonds5

About [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 70187183) has the molecular formula C26H45BrOSi and a molecular weight of 481.64 g/mol. Its IUPAC name is [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID70187183
Molecular FormulaC26H45BrOSi
Molecular Weight481.64 g/mol
Exact Mass480.24
IUPAC Name[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=CBr)CCC[C@]21C
InChIInChI=1S/C26H45BrOSi/c1-19(22-11-12-23-21(18-27)10-9-14-26(22,23)6)16-20-13-15-25(5,17-20)28-29(7,8)24(2,3)4/h13,15,18-20,22-23H,9-12,14,16-17H2,1-8H3/t19-,20+,22-,23?,25-,26+/m1/s1
InChIKeyHFWISRRMPQAYFY-RIGJNUPUSA-N
XLogP8.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 58.86
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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Related Compounds

[(1R,4R)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-trimethylsilane
CID 70187226
[(1S,4S)-4-[(2R)-2-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 22882728
[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 70187588
(1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70187076
[(3S,6S)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptan-3-yl]oxy-tert-butyl-dimethylsilane
CID 69298387
(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
CID 70184862
(1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
CID 57020646
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
CID 58668259

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 70187183) is [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane is C[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=CBr)CCC[C@]21C.
What is the InChIKey of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is HFWISRRMPQAYFY-RIGJNUPUSA-N. The full InChI is InChI=1S/C26H45BrOSi/c1-19(22-11-12-23-21(18-27)10-9-14-26(22,23)6)16-20-13-15-25(5,17-20)28-29(7,8)24(2,3)4/h13,15,18-20,22-23H,9-12,14,16-17H2,1-8H3/t19-,20+,22-,23?,25-,26+/m1/s1.
What are the key properties of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 481.64 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 70187183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).