1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone

C17H26O4Si — CID 175213010

IUPAC1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)OC(CO[Si](C)(C)C(C)(C)C)CO2
InChIInChI=1S/C17H26O4Si/c1-12(18)13-7-8-15-16(9-13)21-14(10-19-15)11-20-22(5,6)17(2,3)4/h7-9,14H,10-11H2,1-6H3
InChIKeyGNZJLBZWVLBFDN-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.05
Rot. Bonds4

About 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone

1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone (PubChem CID 175213010) has the molecular formula C17H26O4Si and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
PubChem CID175213010
Molecular FormulaC17H26O4Si
Molecular Weight322.48 g/mol
Exact Mass322.16
IUPAC Name1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)OC(CO[Si](C)(C)C(C)(C)C)CO2
InChIInChI=1S/C17H26O4Si/c1-12(18)13-7-8-15-16(9-13)21-14(10-19-15)11-20-22(5,6)17(2,3)4/h7-9,14H,10-11H2,1-6H3
InChIKeyGNZJLBZWVLBFDN-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 163215694
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy-tert-butyl-dimethylsilane
CID 20785499
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 59016595
[tert-butyl(dimethyl)silyl] 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 68778646
N'-tert-butyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10098811
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 59016592
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 68778174
tert-butyl-dimethyl-[(7-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)methoxy]silane
CID 22020938
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 162153923
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(6,7-dibromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 144516200

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The IUPAC name of 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone (CID 175213010) is 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The canonical SMILES for 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone is CC(=O)c1ccc2c(c1)OC(CO[Si](C)(C)C(C)(C)C)CO2.
What is the InChIKey of 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The InChIKey is GNZJLBZWVLBFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4Si/c1-12(18)13-7-8-15-16(9-13)21-14(10-19-15)11-20-22(5,6)17(2,3)4/h7-9,14H,10-11H2,1-6H3.
What are the key properties of 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone has a molecular weight of 322.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone is sourced from PubChem (CID 175213010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).