(2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid

C9H12O8 — CID 163410351

IUPAC(2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
SMILESC[C@]1(C(=O)O)O[C@H]2[C@H](O)OC(C(=O)O)C[C@@H]2O1
InChIInChI=1S/C9H12O8/c1-9(8(13)14)16-3-2-4(6(10)11)15-7(12)5(3)17-9/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)/t3-,4?,5+,7+,9+/m0/s1
InChIKeyQJVGQGKQPSTUKE-QCIPWWJISA-N
MW248.19 g/mol
LogP-1.24
Rot. Bonds2

About (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid

(2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid (PubChem CID 163410351) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
PubChem CID163410351
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name(2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
SMILESC[C@]1(C(=O)O)O[C@H]2[C@H](O)OC(C(=O)O)C[C@@H]2O1
InChIInChI=1S/C9H12O8/c1-9(8(13)14)16-3-2-4(6(10)11)15-7(12)5(3)17-9/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)/t3-,4?,5+,7+,9+/m0/s1
InChIKeyQJVGQGKQPSTUKE-QCIPWWJISA-N
XLogP-1.24
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
The IUPAC name of (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid (CID 163410351) is (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid.
What is the SMILES notation for (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
The canonical SMILES for (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid is C[C@]1(C(=O)O)O[C@H]2[C@H](O)OC(C(=O)O)C[C@@H]2O1.
What is the InChIKey of (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
The InChIKey is QJVGQGKQPSTUKE-QCIPWWJISA-N. The full InChI is InChI=1S/C9H12O8/c1-9(8(13)14)16-3-2-4(6(10)11)15-7(12)5(3)17-9/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)/t3-,4?,5+,7+,9+/m0/s1.
What are the key properties of (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
(2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid has a molecular weight of 248.19 g/mol, XLogP of -1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4R,7aS)-4-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid is sourced from PubChem (CID 163410351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).