tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane

C32H40O3SeSi — CID 134937702

IUPACtert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane
SMILESC=CC1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC)OC(C[Se]c2ccccc2)O1
InChIInChI=1S/C32H40O3SeSi/c1-6-25-23-30(29(7-2)34-31(33-25)24-36-26-17-11-8-12-18-26)35-37(32(3,4)5,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h6,8-22,25,29-31H,1,7,23-24H2,2-5H3/t25?,29-,30-,31?/m1/s1
InChIKeyZHGHRHSUFBMNLZ-USNDMVSTSA-N
MW579.72 g/mol
LogP5.48
Rot. Bonds9

About tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane

tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane (PubChem CID 134937702) has the molecular formula C32H40O3SeSi and a molecular weight of 579.72 g/mol. Its IUPAC name is tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane
PubChem CID134937702
Molecular FormulaC32H40O3SeSi
Molecular Weight579.72 g/mol
Exact Mass580.19
IUPAC Nametert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane
SMILESC=CC1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC)OC(C[Se]c2ccccc2)O1
InChIInChI=1S/C32H40O3SeSi/c1-6-25-23-30(29(7-2)34-31(33-25)24-36-26-17-11-8-12-18-26)35-37(32(3,4)5,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h6,8-22,25,29-31H,1,7,23-24H2,2-5H3/t25?,29-,30-,31?/m1/s1
InChIKeyZHGHRHSUFBMNLZ-USNDMVSTSA-N
XLogP5.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 55.48
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'}

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Related Compounds

tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane
CID 101442878
tert-butyl-[(2R,3S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(Z)-prop-1-enyl]oxolan-3-yl]oxy-diphenylsilane
CID 101161585
(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
CID 134931829
tert-butyl-[[(2S,3S,4S,5R)-4-methyl-2,5-bis(prop-2-enyl)oxolan-3-yl]methoxy]-diphenylsilane
CID 11327994
4-[(E)-2-[(2S,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]ethenyl]-5-methyl-3H-1,3-oxazol-2-one
CID 25195227
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147
3-[tert-butyl(diphenyl)silyl]oxy-4-ethenylpyrrolidine-1-carboxylic acid
CID 67033690
2-[(2R,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methyloxan-2-yl]ethanol
CID 101389307
(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylselanyloxolan-3-ol
CID 10896506
2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde
CID 11628524
(4R)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-6-ethenyl-1,3-dioxan-2-one
CID 102588754
tert-butyl-[[(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-diphenylsilane
CID 102008296

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane (CID 134937702) is tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane is C=CC1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC)OC(C[Se]c2ccccc2)O1.
What is the InChIKey of tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane?
The InChIKey is ZHGHRHSUFBMNLZ-USNDMVSTSA-N. The full InChI is InChI=1S/C32H40O3SeSi/c1-6-25-23-30(29(7-2)34-31(33-25)24-36-26-17-11-8-12-18-26)35-37(32(3,4)5,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h6,8-22,25,29-31H,1,7,23-24H2,2-5H3/t25?,29-,30-,31?/m1/s1.
What are the key properties of tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane?
tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane has a molecular weight of 579.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4R,5R)-7-ethenyl-4-ethyl-2-(phenylselanylmethyl)-1,3-dioxepan-5-yl]oxy]-diphenylsilane is sourced from PubChem (CID 134937702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).