(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine

C14H25NO6 — CID 10542463

IUPAC(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine
SMILESCOCOCC1=C[C@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCOC
InChIInChI=1S/C14H25NO6/c1-14(2)20-12-10(15)5-9(6-18-7-16-3)11(13(12)21-14)19-8-17-4/h5,10-13H,6-8,15H2,1-4H3/t10-,11+,12-,13-/m0/s1
InChIKeyABLACELIZUBIQH-RNJOBUHISA-N
MW303.36 g/mol
LogP0.38
Rot. Bonds7

About (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine

(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine (PubChem CID 10542463) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine
PubChem CID10542463
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine
SMILESCOCOCC1=C[C@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCOC
InChIInChI=1S/C14H25NO6/c1-14(2)20-12-10(15)5-9(6-18-7-16-3)11(13(12)21-14)19-8-17-4/h5,10-13H,6-8,15H2,1-4H3/t10-,11+,12-,13-/m0/s1
InChIKeyABLACELIZUBIQH-RNJOBUHISA-N
XLogP0.38
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine with MolForge

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Related Compounds

(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
[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate
CID 100975877
2-[(3aR,6R,6aS)-6-amino-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanol
CID 144529174
[(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
(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol
CID 10825422

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine?
The IUPAC name of (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine (CID 10542463) is (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine.
What is the SMILES notation for (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine?
The canonical SMILES for (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine is COCOCC1=C[C@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCOC.
What is the InChIKey of (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine?
The InChIKey is ABLACELIZUBIQH-RNJOBUHISA-N. The full InChI is InChI=1S/C14H25NO6/c1-14(2)20-12-10(15)5-9(6-18-7-16-3)11(13(12)21-14)19-8-17-4/h5,10-13H,6-8,15H2,1-4H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine?
(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine has a molecular weight of 303.36 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine is sourced from PubChem (CID 10542463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).