tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane

C22H38O3Si — CID 102224770

IUPACtert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane
SMILESC#C[C@H](C[C@@H]1[C@@H](C(=C)C)CC=C(C)[C@H]1OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-11-18(25-26(9,10)22(5,6)7)14-20-19(16(2)3)13-12-17(4)21(20)24-15-23-8/h1,12,18-21H,2,13-15H2,3-10H3/t18-,19-,20-,21-/m1/s1
InChIKeyQGSNZAMLFYSZHH-XRXFAXGQSA-N
MW378.63 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane

tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane (PubChem CID 102224770) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane
PubChem CID102224770
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Nametert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane
SMILESC#C[C@H](C[C@@H]1[C@@H](C(=C)C)CC=C(C)[C@H]1OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-11-18(25-26(9,10)22(5,6)7)14-20-19(16(2)3)13-12-17(4)21(20)24-15-23-8/h1,12,18-21H,2,13-15H2,3-10H3/t18-,19-,20-,21-/m1/s1
InChIKeyQGSNZAMLFYSZHH-XRXFAXGQSA-N
XLogP5.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
CID 25111730
[(8-Ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy](triethyl)silane
CID 89052382
[(7Z)-8-(methoxymethoxymethyl)-2-methylidenecyclododec-7-en-3-yn-1-yl]oxy-tri(propan-2-yl)silane
CID 9979554
(2R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
CID 10928259
(2R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
CID 11293512
(2R)-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silyloxyhept-3-yn-2-ol
CID 11554753
6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol
CID 11596992
(2R)-1-[(1S,2R,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-6-tri(propan-2-yl)silyloxyhex-3-yn-2-ol
CID 16732039
7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
CID 42615571
trimethyl-[2-[[(9E,13S,14R,16S)-10,13,14-trimethyl-3-oxabicyclo[11.4.0]heptadeca-1(17),9-dien-5-yn-16-yl]oxymethoxy]ethyl]silane
CID 44179278
tert-butyl-dimethyl-[(2S)-1-[(1R,2S,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohex-3-en-1-yl]but-3-yn-2-yl]oxysilane
CID 72544993
tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane
CID 102171915

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane (CID 102224770) is tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane is C#C[C@H](C[C@@H]1[C@@H](C(=C)C)CC=C(C)[C@H]1OCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane?
The InChIKey is QGSNZAMLFYSZHH-XRXFAXGQSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-11-18(25-26(9,10)22(5,6)7)14-20-19(16(2)3)13-12-17(4)21(20)24-15-23-8/h1,12,18-21H,2,13-15H2,3-10H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane has a molecular weight of 378.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 102224770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).