(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C12H19N3O5 — CID 7057269

IUPAC(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@@]3(CN=[N+]=[N-])OC[C@H]2O1
InChIInChI=1S/C12H19N3O5/c1-10(2)17-7-5-16-12(6-14-15-13)9(8(7)18-10)19-11(3,4)20-12/h7-9H,5-6H2,1-4H3/t7-,8+,9-,12-/m1/s1
InChIKeyVTKPFBIDXMUHPP-JXVAYASWSA-N
MW285.30 g/mol
LogP1.69
Rot. Bonds2

About (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 7057269) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID7057269
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@@]3(CN=[N+]=[N-])OC[C@H]2O1
InChIInChI=1S/C12H19N3O5/c1-10(2)17-7-5-16-12(6-14-15-13)9(8(7)18-10)19-11(3,4)20-12/h7-9H,5-6H2,1-4H3/t7-,8+,9-,12-/m1/s1
InChIKeyVTKPFBIDXMUHPP-JXVAYASWSA-N
XLogP1.69
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.69
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
(1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 146165645
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
(1S,2R,6R,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 56846359
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
[2,2-dimethyl-5-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)-1,3-dioxolan-4-yl]methanol
CID 500372
(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 160933519
sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
CID 21029654
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 7057269) is (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@@]3(CN=[N+]=[N-])OC[C@H]2O1.
What is the InChIKey of (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is VTKPFBIDXMUHPP-JXVAYASWSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-10(2)17-7-5-16-12(6-14-15-13)9(8(7)18-10)19-11(3,4)20-12/h7-9H,5-6H2,1-4H3/t7-,8+,9-,12-/m1/s1.
What are the key properties of (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 285.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 7057269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).