[(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane

C22H40I2OSi — CID 139040450

IUPAC[(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2C[C@H]3CC[C@@](CCCI)(C2)[C@]31CCCI
InChIInChI=1S/C22H40I2OSi/c1-20(2,3)26(4,5)25-19-15-17-14-18-8-11-21(16-17,9-6-12-23)22(18,19)10-7-13-24/h17-19H,6-16H2,1-5H3/t17-,18+,19-,21-,22+/m0/s1
InChIKeyUJQKKTZWDCFTAB-HIHICTBBSA-N
MW602.46 g/mol
LogP8.00
Rot. Bonds8

About [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane

[(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane (PubChem CID 139040450) has the molecular formula C22H40I2OSi and a molecular weight of 602.46 g/mol. Its IUPAC name is [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane
PubChem CID139040450
Molecular FormulaC22H40I2OSi
Molecular Weight602.46 g/mol
Exact Mass602.09
IUPAC Name[(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2C[C@H]3CC[C@@](CCCI)(C2)[C@]31CCCI
InChIInChI=1S/C22H40I2OSi/c1-20(2,3)26(4,5)25-19-15-17-14-18-8-11-21(16-17,9-6-12-23)22(18,19)10-7-13-24/h17-19H,6-16H2,1-5H3/t17-,18+,19-,21-,22+/m0/s1
InChIKeyUJQKKTZWDCFTAB-HIHICTBBSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.46
LogP ≤ 58.00
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'}

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Related Compounds

9-[3-[tert-butyl(dimethyl)silyl]oxy-1-(9-hydroxynonyl)cyclopentyl]nonan-1-ol
CID 140956897
10-[3-[tert-butyl(dimethyl)silyl]oxy-1-(10-oxodecyl)cyclopentyl]decanal
CID 140956876
[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclopentyl]methanol
CID 140956891
(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol
CID 101205734
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-iodopropyl)pyrrolidine-2,5-dione
CID 10815976
[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
CID 134882547
tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-iodopropyl)-6-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane
CID 10651658
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
1-bicyclo[1.1.1]pentanyloxy-tert-butyl-dimethylsilane
CID 174174043
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]ethanol
CID 66750404

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane (CID 139040450) is [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2C[C@H]3CC[C@@](CCCI)(C2)[C@]31CCCI.
What is the InChIKey of [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UJQKKTZWDCFTAB-HIHICTBBSA-N. The full InChI is InChI=1S/C22H40I2OSi/c1-20(2,3)26(4,5)25-19-15-17-14-18-8-11-21(16-17,9-6-12-23)22(18,19)10-7-13-24/h17-19H,6-16H2,1-5H3/t17-,18+,19-,21-,22+/m0/s1.
What are the key properties of [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane?
[(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 602.46 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 139040450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).