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

C9H12O2 — CID 10986433

IUPAC(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C[C@H]2O1
InChIInChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-8H,1-2H3/t7-,8+
InChIKeyXLRDXQUMUWLWAY-OCAPTIKFSA-N
MW152.19 g/mol
LogP1.63
Rot. Bonds

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

(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 10986433) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID10986433
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C[C@H]2O1
InChIInChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-8H,1-2H3/t7-,8+
InChIKeyXLRDXQUMUWLWAY-OCAPTIKFSA-N
XLogP1.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole 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 (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 10986433) is (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)O[C@H]2C=CC=C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is XLRDXQUMUWLWAY-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-8H,1-2H3/t7-,8+.
What are the key properties of (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 152.19 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 10986433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).