(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate

C23H26O10 — CID 157404479

IUPAC(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)O[C@@H](CO)CO2.Cc1c(C(=O)O)ccc2c1O[C@@H](CO)CO2
InChIInChI=1S/C12H14O5.C11H12O5/c1-7-9(12(14)15-2)3-4-10-11(7)17-8(5-13)6-16-10;1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9/h3-4,8,13H,5-6H2,1-2H3;2-3,7,12H,4-5H2,1H3,(H,13,14)/t8-;7-/m00/s1
InChIKeyBNOGAUUBTYYLHH-GZTXQBDSSA-N
MW462.45 g/mol
LogP1.74
Rot. Bonds4

About (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate

(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 157404479) has the molecular formula C23H26O10 and a molecular weight of 462.45 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID157404479
Molecular FormulaC23H26O10
Molecular Weight462.45 g/mol
Exact Mass462.15
IUPAC Name(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)O[C@@H](CO)CO2.Cc1c(C(=O)O)ccc2c1O[C@@H](CO)CO2
InChIInChI=1S/C12H14O5.C11H12O5/c1-7-9(12(14)15-2)3-4-10-11(7)17-8(5-13)6-16-10;1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9/h3-4,8,13H,5-6H2,1-2H3;2-3,7,12H,4-5H2,1H3,(H,13,14)/t8-;7-/m00/s1
InChIKeyBNOGAUUBTYYLHH-GZTXQBDSSA-N
XLogP1.74
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate 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 (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 157404479) is (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate is COC(=O)c1ccc2c(c1C)O[C@@H](CO)CO2.Cc1c(C(=O)O)ccc2c1O[C@@H](CO)CO2.
What is the InChIKey of (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is BNOGAUUBTYYLHH-GZTXQBDSSA-N. The full InChI is InChI=1S/C12H14O5.C11H12O5/c1-7-9(12(14)15-2)3-4-10-11(7)17-8(5-13)6-16-10;1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9/h3-4,8,13H,5-6H2,1-2H3;2-3,7,12H,4-5H2,1H3,(H,13,14)/t8-;7-/m00/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 462.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 157404479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).