[(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane

C20H35IOSi — CID 162418357

IUPAC[(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=C=CCCI)CC[C@@H]12
InChIInChI=1S/C20H35IOSi/c1-19(2,3)23(5,6)22-18-11-9-14-20(4)16(10-7-8-15-21)12-13-17(18)20/h7,17-18H,8-9,11-15H2,1-6H3/t10?,17-,18-,20+/m0/s1
InChIKeyAVJMFEBXMDMMHJ-BUTBUNECSA-N
MW446.49 g/mol
LogP6.88
Rot. Bonds4

About [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 162418357) has the molecular formula C20H35IOSi and a molecular weight of 446.49 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID162418357
Molecular FormulaC20H35IOSi
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name[(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=C=CCCI)CC[C@@H]12
InChIInChI=1S/C20H35IOSi/c1-19(2,3)23(5,6)22-18-11-9-14-20(4)16(10-7-8-15-21)12-13-17(18)20/h7,17-18H,8-9,11-15H2,1-6H3/t10?,17-,18-,20+/m0/s1
InChIKeyAVJMFEBXMDMMHJ-BUTBUNECSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Eldecalcitol Impurity 33
CID 10526914
[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluoro-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 168232552
[(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174105696
[(1R,3aR,4S,7aR)-1-[(2S)-but-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 89068574
(3a-methyl-4-methylidene-2,3,5,6,7,7a-hexahydro-1H-inden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75219742
4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol
CID 162418352
[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10765875
Tert-butyl{[(1z,3ar,4s,7as)-1-ethylidene-7a-methyloctahydro-1h-inden-4-yl]oxy}dimethylsilane
CID 11000905
[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 11166465
[(1E,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11781393
[(1R,3aR,4S,7aR)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 12020621
[(1R,3aR,4S,7aR)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 15968311

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane (CID 162418357) is [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=C=CCCI)CC[C@@H]12.
What is the InChIKey of [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is AVJMFEBXMDMMHJ-BUTBUNECSA-N. The full InChI is InChI=1S/C20H35IOSi/c1-19(2,3)23(5,6)22-18-11-9-14-20(4)16(10-7-8-15-21)12-13-17(18)20/h7,17-18H,8-9,11-15H2,1-6H3/t10?,17-,18-,20+/m0/s1.
What are the key properties of [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 446.49 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-1-(4-iodobut-1-enylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 162418357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).