(3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol

C11H17N3O4 — CID 11288296

IUPAC(3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILES[N-]=[N+]=NC[C@H]1OC(O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C11H17N3O4/c12-14-13-6-7-8-9(10(15)16-7)18-11(17-8)4-2-1-3-5-11/h7-10,15H,1-6H2/t7-,8-,9-,10?/m1/s1
InChIKeyXHMNVSVCXXSSSZ-PBVVMKELSA-N
MW255.27 g/mol
LogP1.46
Rot. Bonds2

About (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol

(3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol (PubChem CID 11288296) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
PubChem CID11288296
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILES[N-]=[N+]=NC[C@H]1OC(O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C11H17N3O4/c12-14-13-6-7-8-9(10(15)16-7)18-11(17-8)4-2-1-3-5-11/h7-10,15H,1-6H2/t7-,8-,9-,10?/m1/s1
InChIKeyXHMNVSVCXXSSSZ-PBVVMKELSA-N
XLogP1.46
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol with MolForge

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Related Compounds

(3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
CID 102509538
propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate
CID 15459893
(2R,4R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 153454209
(3aS,4R,6R,6aS)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 57337795
(3aS,4R,6S,6aR)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 7064562
(2S,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 71165152
(3S,5S)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 130471812
actinium;(3R,4S,5S,6R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 59078250
CID 131971311
CID 131971311
(3aS,4R,6S,7R,7aR)-4-(azidomethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 25267135
6-(1-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 20744986
(1R,2S,6S,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 124768010

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The IUPAC name of (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol (CID 11288296) is (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol.
What is the SMILES notation for (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The canonical SMILES for (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol is [N-]=[N+]=NC[C@H]1OC(O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The InChIKey is XHMNVSVCXXSSSZ-PBVVMKELSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-14-13-6-7-8-9(10(15)16-7)18-11(17-8)4-2-1-3-5-11/h7-10,15H,1-6H2/t7-,8-,9-,10?/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
(3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol has a molecular weight of 255.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol is sourced from PubChem (CID 11288296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).