(3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C12H16O2 — CID 131872765

IUPAC(3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C(C3CC3)[C@H]2O1
InChIInChI=1S/C12H16O2/c1-12(2)13-10-5-3-4-9(8-6-7-8)11(10)14-12/h3-5,8,10-11H,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyNEOYGHIBMXDBHJ-WDEREUQCSA-N
MW192.26 g/mol
LogP2.41
Rot. Bonds1

About (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 131872765) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID131872765
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C(C3CC3)[C@H]2O1
InChIInChI=1S/C12H16O2/c1-12(2)13-10-5-3-4-9(8-6-7-8)11(10)14-12/h3-5,8,10-11H,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyNEOYGHIBMXDBHJ-WDEREUQCSA-N
XLogP2.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-4-cyclopropyl-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)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 131872765) is (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)O[C@H]2C=CC=C(C3CC3)[C@H]2O1.
What is the InChIKey of (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is NEOYGHIBMXDBHJ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2)13-10-5-3-4-9(8-6-7-8)11(10)14-12/h3-5,8,10-11H,6-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 192.26 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-cyclopropyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 131872765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).