[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane

C33H68O4Si3 — CID 101106170

IUPAC[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C33H68O4Si3/c1-23-20-25(34-38(14,15)28(2,3)4)27(36-40(18,19)30(8,9)10)32(13)26(35-39(16,17)29(5,6)7)21-24-22-33(23,32)37-31(24,11)12/h23-27H,20-22H2,1-19H3/t23-,24-,25+,26+,27+,32-,33+/m1/s1
InChIKeyHHTGJAGEWRZTAD-KGRWXKDSSA-N
MW613.16 g/mol
LogP10.16
Rot. Bonds6

About [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane

[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101106170) has the molecular formula C33H68O4Si3 and a molecular weight of 613.16 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101106170
Molecular FormulaC33H68O4Si3
Molecular Weight613.16 g/mol
Exact Mass612.44
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C33H68O4Si3/c1-23-20-25(34-38(14,15)28(2,3)4)27(36-40(18,19)30(8,9)10)32(13)26(35-39(16,17)29(5,6)7)21-24-22-33(23,32)37-31(24,11)12/h23-27H,20-22H2,1-19H3/t23-,24-,25+,26+,27+,32-,33+/m1/s1
InChIKeyHHTGJAGEWRZTAD-KGRWXKDSSA-N
XLogP10.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate
CID 14757788
(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
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551
tert-butyl-dimethyl-[[(1S,5R,7R,8S,10S,11S)-3,3,7,11-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodecan-10-yl]oxy]silane
CID 99952559
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
tert-butyl-(1,3-dimethylcyclobutyl)oxy-dimethylsilane
CID 174101366
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane
CID 25233347
(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 134866555
tert-butyl-[[(1S,2R,6S)-1-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]-dimethylsilane
CID 24881290

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane (CID 101106170) is [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is HHTGJAGEWRZTAD-KGRWXKDSSA-N. The full InChI is InChI=1S/C33H68O4Si3/c1-23-20-25(34-38(14,15)28(2,3)4)27(36-40(18,19)30(8,9)10)32(13)26(35-39(16,17)29(5,6)7)21-24-22-33(23,32)37-31(24,11)12/h23-27H,20-22H2,1-19H3/t23-,24-,25+,26+,27+,32-,33+/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 613.16 g/mol, XLogP of 10.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101106170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).