(3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C8H13N3O4 — CID 135041736

IUPAC(3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2OC(CN=[N+]=[N-])[C@H](O)[C@H]2O1
InChIInChI=1S/C8H13N3O4/c1-8(2)14-6-5(12)4(3-10-11-9)13-7(6)15-8/h4-7,12H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1
InChIKeyADXRFTODQJSRBR-XCXKOOTESA-N
MW215.21 g/mol
LogP0.53
Rot. Bonds2

About (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 135041736) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID135041736
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2OC(CN=[N+]=[N-])[C@H](O)[C@H]2O1
InChIInChI=1S/C8H13N3O4/c1-8(2)14-6-5(12)4(3-10-11-9)13-7(6)15-8/h4-7,12H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1
InChIKeyADXRFTODQJSRBR-XCXKOOTESA-N
XLogP0.53
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.53
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'}

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Related Compounds

5-Azido-5-deoxy-D-arabinofuranose
CID 89698422
(3R,4R,5R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 46874724
Methyl 5-azido-5-deoxy-2,3-O-(1-methylethylidene)pentofuranoside
CID 4686357
alpha-L-Sorbofuranose, 6-azido-6-deoxy-2,3-O-(1-methylethylidene)-
CID 29972359
(3aS,4R,6R,6aR)-4-(azidomethyl)-4-fluoro-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 177851891
(3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 10988037
(3aR,5R,6S,6aR)-5-(aminomethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 10921304
(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 11830837
(2R,3R,4S,5R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 130850376
[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 392876
(3As,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 12094028
(1R)-1-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
CID 54544119

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 135041736) is (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2OC(CN=[N+]=[N-])[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is ADXRFTODQJSRBR-XCXKOOTESA-N. The full InChI is InChI=1S/C8H13N3O4/c1-8(2)14-6-5(12)4(3-10-11-9)13-7(6)15-8/h4-7,12H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1.
What are the key properties of (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 215.21 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 135041736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).