[diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate

C17H23ClO9Si2 — CID 164815704

IUPAC[diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate
SMILESCC(=O)O[Si](CCOc1ccc2c(c1)CO[Si](C)(CCl)O2)(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H23ClO9Si2/c1-12(19)24-29(25-13(2)20,26-14(3)21)8-7-22-16-5-6-17-15(9-16)10-23-28(4,11-18)27-17/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyNDUJFENASQXAGM-UHFFFAOYSA-N
MW462.99 g/mol
LogP2.45
Rot. Bonds8

About [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate

[diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate (PubChem CID 164815704) has the molecular formula C17H23ClO9Si2 and a molecular weight of 462.99 g/mol. Its IUPAC name is [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate.

Molecular Properties

Compound Name[diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate
PubChem CID164815704
Molecular FormulaC17H23ClO9Si2
Molecular Weight462.99 g/mol
Exact Mass462.06
IUPAC Name[diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate
SMILESCC(=O)O[Si](CCOc1ccc2c(c1)CO[Si](C)(CCl)O2)(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H23ClO9Si2/c1-12(19)24-29(25-13(2)20,26-14(3)21)8-7-22-16-5-6-17-15(9-16)10-23-28(4,11-18)27-17/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyNDUJFENASQXAGM-UHFFFAOYSA-N
XLogP2.45
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[diacetyloxy-[2-[(2-cyclohexyl-2-methyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]ethyl]silyl] acetate
CID 164815733
[diacetyloxy-[2-[(2-phenyl-2-prop-2-enyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]ethyl]silyl] acetate
CID 164816429
3-[2-methyl-6-(2-triethoxysilylethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propyl prop-2-enoate
CID 164816291
CID 165024401
CID 165024401
[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate
CID 164816467
trichloro-[2-[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]ethyl]silane
CID 164816052
[diacetyloxy-[(2-methyl-4H-1,3,2-benzodioxasilin-6-yl)oxymethyl]silyl] acetate
CID 164816253
[diacetyloxy-[[2-(3-aminopropyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxymethyl]silyl] acetate;[diacetyloxy-[[2-[3-(dimethylamino)propyl]-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxymethyl]silyl] acetate;[diacetyloxy-[(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)oxymethyl]silyl] acetate;[diacetyloxy-[[2-methyl-2-(3-sulfanylpropyl)-4H-1,3,2-benzodioxasilin-6-yl]oxymethyl]silyl] acetate;N,N-dimethyl-3-[2-methyl-6-(trichlorosilylmethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propan-1-amine;N,N-dimethyl-3-[2-methyl-6-(triethoxysilylmethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propan-1-amine;N,N-dimethyl-3-[2-methyl-6-(trimethoxysilylmethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propan-1-amine;3-[2-methyl-6-(trichlorosilylmethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propan-1-amine;3-[2-methyl-6-(trichlorosilylmethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propane-1-thiol;bis(3-[2-methyl-6-(triethoxysilylmethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propan-1-amine);bis(3-[2-methyl-6-(trimethoxysilylmethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propan-1-amine);trichloro-[(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)oxymethyl]silane;triethoxy-[(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)oxymethyl]silane;trimethoxy-[(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)oxymethyl]silane
CID 165076222
trimethoxy-[(2-methyl-2-phenyl-4H-1,3,2-benzodioxasilin-6-yl)oxymethyl]silane
CID 164816186
triethoxy-[2-(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)ethyl]silane
CID 164960790
5-butoxy-3H-1,2-benzodioxole
CID 88819864
[diacetyloxy-[2-(3-aminopropyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]silyl] acetate;[diacetyloxy-(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)silyl] acetate;N,N-dimethyl-3-(2-methyl-6-trimethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine;3-(2-methyl-6-trichlorosilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine;3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine;3-(2-methyl-6-trimethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine;trichloro-(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)silane;triethoxy-(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)silane;trimethoxy-(2-methyl-2-propyl-4H-1,3,2-benzodioxasilin-6-yl)silane
CID 165069154

Frequently Asked Questions

What is the IUPAC name of [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate?
The IUPAC name of [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate (CID 164815704) is [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate.
What is the SMILES notation for [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate?
The canonical SMILES for [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate is CC(=O)O[Si](CCOc1ccc2c(c1)CO[Si](C)(CCl)O2)(OC(C)=O)OC(C)=O.
What is the InChIKey of [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate?
The InChIKey is NDUJFENASQXAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO9Si2/c1-12(19)24-29(25-13(2)20,26-14(3)21)8-7-22-16-5-6-17-15(9-16)10-23-28(4,11-18)27-17/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate?
[diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate has a molecular weight of 462.99 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [diacetyloxy-[2-[[2-(chloromethyl)-2-methyl-4H-1,3,2-benzodioxasilin-6-yl]oxy]ethyl]silyl] acetate is sourced from PubChem (CID 164815704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).