(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

C14H23N3O6 — CID 10520383

IUPAC(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCOCOCC1=C[C@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCOC
InChIInChI=1S/C14H23N3O6/c1-14(2)22-12-10(16-17-15)5-9(6-20-7-18-3)11(13(12)23-14)21-8-19-4/h5,10-13H,6-8H2,1-4H3/t10-,11+,12-,13-/m0/s1
InChIKeyVPKSNXYRMXNWTF-RNJOBUHISA-N
MW329.35 g/mol
LogP1.74
Rot. Bonds8

About (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (PubChem CID 10520383) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
PubChem CID10520383
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCOCOCC1=C[C@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCOC
InChIInChI=1S/C14H23N3O6/c1-14(2)22-12-10(16-17-15)5-9(6-20-7-18-3)11(13(12)23-14)21-8-19-4/h5,10-13H,6-8H2,1-4H3/t10-,11+,12-,13-/m0/s1
InChIKeyVPKSNXYRMXNWTF-RNJOBUHISA-N
XLogP1.74
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate
CID 14018177
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CID 57954352
(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
(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
(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 10445071
(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
(1S,2R,3R,6S)-6-azido-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol
CID 10779773
(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
(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 11098047
(3aS,4R,7S,7aS)-7-azido-5-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 44466814

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (CID 10520383) is (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is COCOCC1=C[C@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCOC.
What is the InChIKey of (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is VPKSNXYRMXNWTF-RNJOBUHISA-N. The full InChI is InChI=1S/C14H23N3O6/c1-14(2)22-12-10(16-17-15)5-9(6-20-7-18-3)11(13(12)23-14)21-8-19-4/h5,10-13H,6-8H2,1-4H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 329.35 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 10520383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).