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

C9H10O7 — CID 163321761

IUPAC(2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)O[C@H]2C=C(C(=O)O)OC[C@@H]2O1
InChIInChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1
InChIKeyILHRGDJLAZPQBR-QKVARQBESA-N
MW230.17 g/mol
LogP-0.43
Rot. Bonds2

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

(2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid (PubChem CID 163321761) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
PubChem CID163321761
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name(2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)O[C@H]2C=C(C(=O)O)OC[C@@H]2O1
InChIInChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1
InChIKeyILHRGDJLAZPQBR-QKVARQBESA-N
XLogP-0.43
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
The IUPAC name of (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid (CID 163321761) is (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid.
What is the SMILES notation for (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
The canonical SMILES for (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid is C[C@@]1(C(=O)O)O[C@H]2C=C(C(=O)O)OC[C@@H]2O1.
What is the InChIKey of (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
The InChIKey is ILHRGDJLAZPQBR-QKVARQBESA-N. The full InChI is InChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1.
What are the key properties of (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?
(2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid has a molecular weight of 230.17 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-2-methyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid is sourced from PubChem (CID 163321761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).