(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

C17H26O5Si — CID 59016595

IUPAC(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2
InChIInChI=1S/C17H26O5Si/c1-11-13(16(18)19)7-8-14-15(11)22-12(9-20-14)10-21-23(5,6)17(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,18,19)/t12-/m1/s1
InChIKeyGKPSQDABNKNDGR-GFCCVEGCSA-N
MW338.48 g/mol
LogP3.85
Rot. Bonds4

About (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 59016595) has the molecular formula C17H26O5Si and a molecular weight of 338.48 g/mol. Its IUPAC name is (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID59016595
Molecular FormulaC17H26O5Si
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2
InChIInChI=1S/C17H26O5Si/c1-11-13(16(18)19)7-8-14-15(11)22-12(9-20-14)10-21-23(5,6)17(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,18,19)/t12-/m1/s1
InChIKeyGKPSQDABNKNDGR-GFCCVEGCSA-N
XLogP3.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 59016595) is (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is Cc1c(C(=O)O)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2.
What is the InChIKey of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is GKPSQDABNKNDGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26O5Si/c1-11-13(16(18)19)7-8-14-15(11)22-12(9-20-14)10-21-23(5,6)17(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 338.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 59016595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).