(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine

C13H21NO4 — CID 70842154

IUPAC(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
SMILESCC1(C)OCC2=C[C@@H](N)[C@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C13H21NO4/c1-12(2)15-6-7-5-8(14)10-11(9(7)16-12)18-13(3,4)17-10/h5,8-11H,6,14H2,1-4H3/t8-,9+,10-,11?/m1/s1
InChIKeyZYDJLTAUFZUNQU-GZBOUJLJSA-N
MW255.31 g/mol
LogP0.93
Rot. Bonds

About (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine

(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine (PubChem CID 70842154) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine.

Molecular Properties

Compound Name(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
PubChem CID70842154
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
SMILESCC1(C)OCC2=C[C@@H](N)[C@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C13H21NO4/c1-12(2)15-6-7-5-8(14)10-11(9(7)16-12)18-13(3,4)17-10/h5,8-11H,6,14H2,1-4H3/t8-,9+,10-,11?/m1/s1
InChIKeyZYDJLTAUFZUNQU-GZBOUJLJSA-N
XLogP0.93
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
The IUPAC name of (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine (CID 70842154) is (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine.
What is the SMILES notation for (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
The canonical SMILES for (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine is CC1(C)OCC2=C[C@@H](N)[C@H]3OC(C)(C)OC3[C@H]2O1.
What is the InChIKey of (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
The InChIKey is ZYDJLTAUFZUNQU-GZBOUJLJSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2)15-6-7-5-8(14)10-11(9(7)16-12)18-13(3,4)17-10/h5,8-11H,6,14H2,1-4H3/t8-,9+,10-,11?/m1/s1.
What are the key properties of (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine has a molecular weight of 255.31 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine is sourced from PubChem (CID 70842154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).