(3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H15NO3 — CID 130986894

IUPAC(3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](N)C=C[C@@H]2O1
InChIInChI=1S/C9H15NO3/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,11H,10H2,1-2H3/t5-,6-,7-,8-/m0/s1
InChIKeyUNGIXACDNAXZEY-XAMCCFCMSA-N
MW185.22 g/mol
LogP-0.24
Rot. Bonds

About (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 130986894) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID130986894
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](N)C=C[C@@H]2O1
InChIInChI=1S/C9H15NO3/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,11H,10H2,1-2H3/t5-,6-,7-,8-/m0/s1
InChIKeyUNGIXACDNAXZEY-XAMCCFCMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 130986894) is (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2[C@@H](O)[C@@H](N)C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is UNGIXACDNAXZEY-XAMCCFCMSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,11H,10H2,1-2H3/t5-,6-,7-,8-/m0/s1.
What are the key properties of (3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-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,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 130986894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).