[(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane

C16H21BrO4Si — CID 10022960

IUPAC[(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane
SMILESC[Si](C)(CBr)O[C@H]1C=CO[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C16H21BrO4Si/c1-22(2,11-17)21-13-8-9-18-14-10-19-16(20-15(13)14)12-6-4-3-5-7-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
InChIKeyWHBMOBBIJKEJQJ-XUWVNRHRSA-N
MW385.33 g/mol
LogP3.54
Rot. Bonds4

About [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane

[(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane (PubChem CID 10022960) has the molecular formula C16H21BrO4Si and a molecular weight of 385.33 g/mol. Its IUPAC name is [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane.

Molecular Properties

Compound Name[(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane
PubChem CID10022960
Molecular FormulaC16H21BrO4Si
Molecular Weight385.33 g/mol
Exact Mass384.04
IUPAC Name[(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane
SMILESC[Si](C)(CBr)O[C@H]1C=CO[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C16H21BrO4Si/c1-22(2,11-17)21-13-8-9-18-14-10-19-16(20-15(13)14)12-6-4-3-5-7-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
InChIKeyWHBMOBBIJKEJQJ-XUWVNRHRSA-N
XLogP3.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8S,8aS)-2-phenyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14332314
(2R,4aR,8S,8aS)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11053563
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(2R,4aR,7S,8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58060719
(2R,4R,5R,7R,10R)-5-methyl-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 118103900
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane?
The IUPAC name of [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane (CID 10022960) is [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane.
What is the SMILES notation for [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane?
The canonical SMILES for [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane is C[Si](C)(CBr)O[C@H]1C=CO[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane?
The InChIKey is WHBMOBBIJKEJQJ-XUWVNRHRSA-N. The full InChI is InChI=1S/C16H21BrO4Si/c1-22(2,11-17)21-13-8-9-18-14-10-19-16(20-15(13)14)12-6-4-3-5-7-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane?
[(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane has a molecular weight of 385.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane is sourced from PubChem (CID 10022960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).