(3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H15NO3 — CID 11355897

IUPAC(3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C[C@H]2N
InChIInChI=1S/C9H15NO3/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,11H,10H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyLOEBOROJWQEAFS-VGRMVHKJSA-N
MW185.22 g/mol
LogP-0.24
Rot. Bonds

About (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 11355897) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID11355897
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C[C@H]2N
InChIInChI=1S/C9H15NO3/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,11H,10H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyLOEBOROJWQEAFS-VGRMVHKJSA-N
XLogP-0.24
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol 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,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 11355897) is (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C=C[C@H]2N.
What is the InChIKey of (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is LOEBOROJWQEAFS-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,11H,10H2,1-2H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 185.22 g/mol, XLogP of -0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 11355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).