methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate

C15H17N3O5 — CID 101360646

IUPACmethyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]2N=[N+]=[N-]
InChIInChI=1S/C15H17N3O5/c1-15(2)22-12-9-6-7(14(20)21-3)4-5-8(9)10(17-18-16)11(19)13(12)23-15/h4-6,10-13,19H,1-3H3/t10-,11+,12+,13-/m0/s1
InChIKeyAGSSKSVKKSZBHM-LOWDOPEQSA-N
MW319.32 g/mol
LogP2.39
Rot. Bonds2

About methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate

methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate (PubChem CID 101360646) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate
PubChem CID101360646
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namemethyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]2N=[N+]=[N-]
InChIInChI=1S/C15H17N3O5/c1-15(2)22-12-9-6-7(14(20)21-3)4-5-8(9)10(17-18-16)11(19)13(12)23-15/h4-6,10-13,19H,1-3H3/t10-,11+,12+,13-/m0/s1
InChIKeyAGSSKSVKKSZBHM-LOWDOPEQSA-N
XLogP2.39
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate with MolForge

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Related Compounds

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CID 101360645
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate?
The IUPAC name of methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate (CID 101360646) is methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate?
The canonical SMILES for methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]2N=[N+]=[N-].
What is the InChIKey of methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate?
The InChIKey is AGSSKSVKKSZBHM-LOWDOPEQSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-15(2)22-12-9-6-7(14(20)21-3)4-5-8(9)10(17-18-16)11(19)13(12)23-15/h4-6,10-13,19H,1-3H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate?
methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate is sourced from PubChem (CID 101360646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).