tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane

C19H32O4Si — CID 10594183

IUPACtert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane
SMILESC=C[C@@H]1CO[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OCC(=C)[C@H]3[C@H]21
InChIInChI=1S/C19H32O4Si/c1-8-13-10-21-18-16(13)15-12(2)9-20-17(15)14(23-18)11-22-24(6,7)19(3,4)5/h8,13-18H,1-2,9-11H2,3-7H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyQSHXGAYGLPPELL-PNVOZDDCSA-N
MW352.55 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane

tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane (PubChem CID 10594183) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane
PubChem CID10594183
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Nametert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane
SMILESC=C[C@@H]1CO[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OCC(=C)[C@H]3[C@H]21
InChIInChI=1S/C19H32O4Si/c1-8-13-10-21-18-16(13)15-12(2)9-20-17(15)14(23-18)11-22-24(6,7)19(3,4)5/h8,13-18H,1-2,9-11H2,3-7H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyQSHXGAYGLPPELL-PNVOZDDCSA-N
XLogP3.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S)-1-[(2R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]hept-6-en-2-yl]oxy-dimethylsilane
CID 134940113
tert-butyl-[[(1R,2S,6S,8R,9S)-3,12-dimethylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane
CID 135003162
triethyl-[(2S)-3-[(2R,3R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,4R,6S,8S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
CID 160178925
triethyl-[(2S)-3-[(2R,3R,4R)-4-ethyl-3-methyl-5-[[(2R,4R)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-[2-[(1R,3S,4R,6S,8S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
CID 160178927
triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,8S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
CID 160178929
triethyl-[(2S)-3-[(2R,3R,4R)-4-ethyl-3-methyl-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,8S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
CID 173738136
triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
CID 174137332
tert-butyl-dimethyl-[[(1S,7R,10S,12R,13R,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-en-12-yl]methoxy]silane
CID 10497252
[(3aR,5S,7R,7aS)-5-ethoxy-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-7-yl]methoxy-tert-butyl-dimethylsilane
CID 10520351
tert-butyl-dimethyl-[[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methoxy]silane
CID 10521007
tert-butyl-dimethyl-[[(1S,4R,10S,12R,13S,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-en-12-yl]methoxy]silane
CID 10712080
tert-butyl-dimethyl-[[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methoxy]silane
CID 10735626

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane (CID 10594183) is tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane is C=C[C@@H]1CO[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OCC(=C)[C@H]3[C@H]21.
What is the InChIKey of tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane?
The InChIKey is QSHXGAYGLPPELL-PNVOZDDCSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-8-13-10-21-18-16(13)15-12(2)9-20-17(15)14(23-18)11-22-24(6,7)19(3,4)5/h8,13-18H,1-2,9-11H2,3-7H3/t13-,14-,15+,16-,17-,18+/m1/s1.
What are the key properties of tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane?
tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane has a molecular weight of 352.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2R,3S,6S,8R,9S)-3-ethenyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 10594183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).