[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate

C9H11N3O5 — CID 101143742

IUPAC[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=C[C@H](N=[N+]=[N-])[C@H]2OCO[C@H]21
InChIInChI=1S/C9H11N3O5/c1-14-9(13)17-6-3-2-5(11-12-10)7-8(6)16-4-15-7/h2-3,5-8H,4H2,1H3/t5-,6+,7+,8-/m0/s1
InChIKeyXXIUNKCABZBBMY-OSMVPFSASA-N
MW241.20 g/mol
LogP1.13
Rot. Bonds2

About [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate

[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate (PubChem CID 101143742) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
PubChem CID101143742
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=C[C@H](N=[N+]=[N-])[C@H]2OCO[C@H]21
InChIInChI=1S/C9H11N3O5/c1-14-9(13)17-6-3-2-5(11-12-10)7-8(6)16-4-15-7/h2-3,5-8H,4H2,1H3/t5-,6+,7+,8-/m0/s1
InChIKeyXXIUNKCABZBBMY-OSMVPFSASA-N
XLogP1.13
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 101143743
(3aS,4S,5R,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 102298953
[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate
CID 134964212
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 139263513
(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449116
(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449215
(3aS,4R,5S,7aR)-4-Azido-5-fluoro-3a,4,5,7a-tetrahydro-2,2-dimethyl-1,3-benzodioxole
CID 15870750
(3aS,4R,5S,7aR)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 21626177
[(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 10684730
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461
[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 10934494
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 11021920

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The IUPAC name of [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate (CID 101143742) is [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate.
What is the SMILES notation for [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The canonical SMILES for [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate is COC(=O)O[C@@H]1C=C[C@H](N=[N+]=[N-])[C@H]2OCO[C@H]21.
What is the InChIKey of [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The InChIKey is XXIUNKCABZBBMY-OSMVPFSASA-N. The full InChI is InChI=1S/C9H11N3O5/c1-14-9(13)17-6-3-2-5(11-12-10)7-8(6)16-4-15-7/h2-3,5-8H,4H2,1H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate has a molecular weight of 241.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate is sourced from PubChem (CID 101143742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).