(3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C12H18O2 — CID 135041073

IUPAC(3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(C3CC3)[C@H]2O1
InChIInChI=1S/C12H18O2/c1-12(2)13-10-5-3-4-9(8-6-7-8)11(10)14-12/h4,8,10-11H,3,5-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyUMLBEXBREBHOBH-WDEREUQCSA-N
MW194.27 g/mol
LogP2.64
Rot. Bonds1

About (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 135041073) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID135041073
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(C3CC3)[C@H]2O1
InChIInChI=1S/C12H18O2/c1-12(2)13-10-5-3-4-9(8-6-7-8)11(10)14-12/h4,8,10-11H,3,5-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyUMLBEXBREBHOBH-WDEREUQCSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 135041073) is (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2CCC=C(C3CC3)[C@H]2O1.
What is the InChIKey of (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is UMLBEXBREBHOBH-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2)13-10-5-3-4-9(8-6-7-8)11(10)14-12/h4,8,10-11H,3,5-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 194.27 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7-cyclopropyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 135041073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).