[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate

C18H26O6Si — CID 164816304

IUPAC[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate
SMILESCCCCC1(C)OCc2cc([Si](C)(OC(C)=O)OC(C)=O)ccc2O1
InChIInChI=1S/C18H26O6Si/c1-6-7-10-18(4)21-12-15-11-16(8-9-17(15)22-18)25(5,23-13(2)19)24-14(3)20/h8-9,11H,6-7,10,12H2,1-5H3
InChIKeyMRZGAJUXJSCBCR-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.91
Rot. Bonds6

About [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate

[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate (PubChem CID 164816304) has the molecular formula C18H26O6Si and a molecular weight of 366.49 g/mol. Its IUPAC name is [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate
PubChem CID164816304
Molecular FormulaC18H26O6Si
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate
SMILESCCCCC1(C)OCc2cc([Si](C)(OC(C)=O)OC(C)=O)ccc2O1
InChIInChI=1S/C18H26O6Si/c1-6-7-10-18(4)21-12-15-11-16(8-9-17(15)22-18)25(5,23-13(2)19)24-14(3)20/h8-9,11H,6-7,10,12H2,1-5H3
InChIKeyMRZGAJUXJSCBCR-UHFFFAOYSA-N
XLogP2.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate?
The IUPAC name of [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate (CID 164816304) is [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate.
What is the SMILES notation for [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate?
The canonical SMILES for [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate is CCCCC1(C)OCc2cc([Si](C)(OC(C)=O)OC(C)=O)ccc2O1.
What is the InChIKey of [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate?
The InChIKey is MRZGAJUXJSCBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6Si/c1-6-7-10-18(4)21-12-15-11-16(8-9-17(15)22-18)25(5,23-13(2)19)24-14(3)20/h8-9,11H,6-7,10,12H2,1-5H3.
What are the key properties of [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate?
[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate has a molecular weight of 366.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate is sourced from PubChem (CID 164816304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).