(3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde

C11H15N3O4 — CID 122221741

IUPAC(3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde
SMILES[N-]=[N+]=N[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C11H15N3O4/c12-14-13-8-7(6-15)16-10-9(8)17-11(18-10)4-2-1-3-5-11/h6-10H,1-5H2/t7-,8+,9-,10-/m1/s1
InChIKeyCSXCKGFHVGWBBF-UTINFBMNSA-N
MW253.26 g/mol
LogP1.66
Rot. Bonds2

About (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde

(3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde (PubChem CID 122221741) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde
PubChem CID122221741
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde
SMILES[N-]=[N+]=N[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C11H15N3O4/c12-14-13-8-7(6-15)16-10-9(8)17-11(18-10)4-2-1-3-5-11/h6-10H,1-5H2/t7-,8+,9-,10-/m1/s1
InChIKeyCSXCKGFHVGWBBF-UTINFBMNSA-N
XLogP1.66
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
The IUPAC name of (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde (CID 122221741) is (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde is [N-]=[N+]=N[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C=O.
What is the InChIKey of (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
The InChIKey is CSXCKGFHVGWBBF-UTINFBMNSA-N. The full InChI is InChI=1S/C11H15N3O4/c12-14-13-8-7(6-15)16-10-9(8)17-11(18-10)4-2-1-3-5-11/h6-10H,1-5H2/t7-,8+,9-,10-/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
(3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde has a molecular weight of 253.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-6-azidospiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde is sourced from PubChem (CID 122221741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).