[(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane

C21H35BrO3Si — CID 101199008

IUPAC[(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane
SMILESCC[C@H]1O[C@H]2C[C@H](C=C=CBr)O[C@H]2C/C=C\C[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C21H35BrO3Si/c1-5-18-20(25-26(6-2,7-3)8-4)14-10-9-13-19-21(24-18)16-17(23-19)12-11-15-22/h9-10,12,15,17-21H,5-8,13-14,16H2,1-4H3/b10-9-/t11?,17-,18+,19-,20-,21-/m0/s1
InChIKeyOVBDFSVEHLODQI-UNRWHZLESA-N
MW443.50 g/mol
LogP6.11
Rot. Bonds7

About [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane

[(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane (PubChem CID 101199008) has the molecular formula C21H35BrO3Si and a molecular weight of 443.50 g/mol. Its IUPAC name is [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane
PubChem CID101199008
Molecular FormulaC21H35BrO3Si
Molecular Weight443.50 g/mol
Exact Mass442.15
IUPAC Name[(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane
SMILESCC[C@H]1O[C@H]2C[C@H](C=C=CBr)O[C@H]2C/C=C\C[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C21H35BrO3Si/c1-5-18-20(25-26(6-2,7-3)8-4)14-10-9-13-19-21(24-18)16-17(23-19)12-11-15-22/h9-10,12,15,17-21H,5-8,13-14,16H2,1-4H3/b10-9-/t11?,17-,18+,19-,20-,21-/m0/s1
InChIKeyOVBDFSVEHLODQI-UNRWHZLESA-N
XLogP6.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane with MolForge

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Related Compounds

(E)-3-[(2R,3aS,5R,6R,8Z,10aS)-5-ethyl-6-triethylsilyloxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-2-yl]prop-2-en-1-ol
CID 11773492
[(2R,3aS,5R,6R,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane
CID 101161525
[(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane
CID 101237782
(E)-3-[(2R,3aS,5R,6S,8Z,10aS)-5-ethyl-6-triethylsilyloxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-2-yl]prop-2-en-1-ol
CID 101718563

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane?
The IUPAC name of [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane (CID 101199008) is [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane.
What is the SMILES notation for [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane?
The canonical SMILES for [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane is CC[C@H]1O[C@H]2C[C@H](C=C=CBr)O[C@H]2C/C=C\C[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane?
The InChIKey is OVBDFSVEHLODQI-UNRWHZLESA-N. The full InChI is InChI=1S/C21H35BrO3Si/c1-5-18-20(25-26(6-2,7-3)8-4)14-10-9-13-19-21(24-18)16-17(23-19)12-11-15-22/h9-10,12,15,17-21H,5-8,13-14,16H2,1-4H3/b10-9-/t11?,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane?
[(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane has a molecular weight of 443.50 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane is sourced from PubChem (CID 101199008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).