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

C13H21NO4 — CID 11043320

IUPAC(3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](N)C=C1COC(C)(C)O[C@H]12
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-/m0/s1
InChIKeyZYDJLTAUFZUNQU-VLEAKVRGSA-N
MW255.31 g/mol
LogP0.93
Rot. Bonds

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

(3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine (PubChem CID 11043320) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3aS,4S,9aR,9bS)-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(3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
PubChem CID11043320
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](N)C=C1COC(C)(C)O[C@H]12
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-/m0/s1
InChIKeyZYDJLTAUFZUNQU-VLEAKVRGSA-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'}

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

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Related Compounds

(3aS,4S,9aR,9bS)-N-[(3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-yl]-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 101367025
(4R,9aS,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 57954352
(3aS,4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 59459603
(3aS,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 59459604
(3aR,4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099151
(4R,9aS)-2,2,8,8-tetramethyl-N-octyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099219
(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 68099341
(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
[(9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-[1,3]dioxolo[4,5-h][1,3]benzodioxin-3a-yl]methanamine
CID 164032842
(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 10520383
(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine
CID 10542463
(3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine
CID 10685422

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aR,9bS)-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 (3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine (CID 11043320) is (3aS,4S,9aR,9bS)-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 (3aS,4S,9aR,9bS)-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 (3aS,4S,9aR,9bS)-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)O[C@@H]2[C@@H](O1)[C@@H](N)C=C1COC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4S,9aR,9bS)-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-VLEAKVRGSA-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-/m0/s1.
What are the key properties of (3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine?
(3aS,4S,9aR,9bS)-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 (3aS,4S,9aR,9bS)-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 11043320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).