(3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid

C10H14O4 — CID 135363167

IUPAC(3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid
SMILESCC1(C)OC2=CCCC[C@@]2(C(=O)O)O1
InChIInChI=1S/C10H14O4/c1-9(2)13-7-5-3-4-6-10(7,14-9)8(11)12/h5H,3-4,6H2,1-2H3,(H,11,12)/t10-/m1/s1
InChIKeyUHOJOXIITJQECF-SNVBAGLBSA-N
MW198.22 g/mol
LogP1.66
Rot. Bonds1

About (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid

(3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid (PubChem CID 135363167) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid
PubChem CID135363167
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid
SMILESCC1(C)OC2=CCCC[C@@]2(C(=O)O)O1
InChIInChI=1S/C10H14O4/c1-9(2)13-7-5-3-4-6-10(7,14-9)8(11)12/h5H,3-4,6H2,1-2H3,(H,11,12)/t10-/m1/s1
InChIKeyUHOJOXIITJQECF-SNVBAGLBSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid?
The IUPAC name of (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid (CID 135363167) is (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid.
What is the SMILES notation for (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid?
The canonical SMILES for (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid is CC1(C)OC2=CCCC[C@@]2(C(=O)O)O1.
What is the InChIKey of (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid?
The InChIKey is UHOJOXIITJQECF-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14O4/c1-9(2)13-7-5-3-4-6-10(7,14-9)8(11)12/h5H,3-4,6H2,1-2H3,(H,11,12)/t10-/m1/s1.
What are the key properties of (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid?
(3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid is sourced from PubChem (CID 135363167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).