tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane

C27H50O4Si2 — CID 101154494

IUPACtert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@]12CCCC=C1/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C27H50O4Si2/c1-11-33(12-2,13-3)31-27-19-15-14-16-21(27)17-18-22-24(29-26(7,8)28-22)23(20-27)30-32(9,10)25(4,5)6/h16-18,22-24H,11-15,19-20H2,1-10H3/b18-17-/t22-,23+,24-,27+/m1/s1
InChIKeyHXOIOVSFLLPWJT-PPCAHFALSA-N
MW494.87 g/mol
LogP7.73
Rot. Bonds7

About tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane (PubChem CID 101154494) has the molecular formula C27H50O4Si2 and a molecular weight of 494.87 g/mol. Its IUPAC name is tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane
PubChem CID101154494
Molecular FormulaC27H50O4Si2
Molecular Weight494.87 g/mol
Exact Mass494.32
IUPAC Nametert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@]12CCCC=C1/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C27H50O4Si2/c1-11-33(12-2,13-3)31-27-19-15-14-16-21(27)17-18-22-24(29-26(7,8)28-22)23(20-27)30-32(9,10)25(4,5)6/h16-18,22-24H,11-15,19-20H2,1-10H3/b18-17-/t22-,23+,24-,27+/m1/s1
InChIKeyHXOIOVSFLLPWJT-PPCAHFALSA-N
XLogP7.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
(4R,4aS,8aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
CID 46914553
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
(7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-9-en-6-one
CID 102050768
[(3aR,4S,5S,7R,7aR)-7-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294465
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
CID 54455516

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane (CID 101154494) is tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane is CC[Si](CC)(CC)O[C@]12CCCC=C1/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane?
The InChIKey is HXOIOVSFLLPWJT-PPCAHFALSA-N. The full InChI is InChI=1S/C27H50O4Si2/c1-11-33(12-2,13-3)31-27-19-15-14-16-21(27)17-18-22-24(29-26(7,8)28-22)23(20-27)30-32(9,10)25(4,5)6/h16-18,22-24H,11-15,19-20H2,1-10H3/b18-17-/t22-,23+,24-,27+/m1/s1.
What are the key properties of tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane has a molecular weight of 494.87 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 101154494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).