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

C10H12O3 — CID 130399528

IUPAC(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde
SMILESCC1(C)O[C@@H]2C=CC=C[C@]2(C=O)O1
InChIInChI=1S/C10H12O3/c1-9(2)12-8-5-3-4-6-10(8,7-11)13-9/h3-8H,1-2H3/t8-,10-/m1/s1
InChIKeyUEXQCZGZZDIRAH-PSASIEDQSA-N
MW180.20 g/mol
LogP1.20
Rot. Bonds1

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

(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde (PubChem CID 130399528) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde.

Molecular Properties

Compound Name(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde
PubChem CID130399528
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde
SMILESCC1(C)O[C@@H]2C=CC=C[C@]2(C=O)O1
InChIInChI=1S/C10H12O3/c1-9(2)12-8-5-3-4-6-10(8,7-11)13-9/h3-8H,1-2H3/t8-,10-/m1/s1
InChIKeyUEXQCZGZZDIRAH-PSASIEDQSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde 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 (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde?
The IUPAC name of (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde (CID 130399528) is (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde.
What is the SMILES notation for (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde?
The canonical SMILES for (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde is CC1(C)O[C@@H]2C=CC=C[C@]2(C=O)O1.
What is the InChIKey of (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde?
The InChIKey is UEXQCZGZZDIRAH-PSASIEDQSA-N. The full InChI is InChI=1S/C10H12O3/c1-9(2)12-8-5-3-4-6-10(8,7-11)13-9/h3-8H,1-2H3/t8-,10-/m1/s1.
What are the key properties of (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde?
(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde has a molecular weight of 180.20 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carbaldehyde is sourced from PubChem (CID 130399528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).