(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid

C10H12O4 — CID 14414094

IUPAC(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2C=CC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C10H12O4/c1-10(2)13-7-4-3-6(9(11)12)5-8(7)14-10/h3-5,7-8H,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyPLJUIVWUNMLTMH-JGVFFNPUSA-N
MW196.20 g/mol
LogP1.09
Rot. Bonds1

About (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid

(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 14414094) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid
PubChem CID14414094
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2C=CC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C10H12O4/c1-10(2)13-7-4-3-6(9(11)12)5-8(7)14-10/h3-5,7-8H,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyPLJUIVWUNMLTMH-JGVFFNPUSA-N
XLogP1.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid (CID 14414094) is (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid is CC1(C)O[C@H]2C=CC(C(=O)O)=C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is PLJUIVWUNMLTMH-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(2)13-7-4-3-6(9(11)12)5-8(7)14-10/h3-5,7-8H,1-2H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid?
(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 14414094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).