methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate

C14H21N3O6 — CID 10969480

IUPACmethyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H21N3O6/c1-13(20-4)14(2,21-5)23-11-9(16-17-15)6-8(12(18)19-3)7-10(11)22-13/h6,9-11H,7H2,1-5H3/t9-,10-,11-,13+,14+/m1/s1
InChIKeyLBYFMMGIJADGOJ-AFCCXKIYSA-N
MW327.34 g/mol
LogP1.68
Rot. Bonds4

About methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate

methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate (PubChem CID 10969480) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
PubChem CID10969480
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Namemethyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H21N3O6/c1-13(20-4)14(2,21-5)23-11-9(16-17-15)6-8(12(18)19-3)7-10(11)22-13/h6,9-11H,7H2,1-5H3/t9-,10-,11-,13+,14+/m1/s1
InChIKeyLBYFMMGIJADGOJ-AFCCXKIYSA-N
XLogP1.68
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate (CID 10969480) is methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate is COC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is LBYFMMGIJADGOJ-AFCCXKIYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-13(20-4)14(2,21-5)23-11-9(16-17-15)6-8(12(18)19-3)7-10(11)22-13/h6,9-11H,7H2,1-5H3/t9-,10-,11-,13+,14+/m1/s1.
What are the key properties of methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,5R,8aR)-5-azido-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 10969480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).