(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

C12H19N3O5 — CID 14541401

IUPAC(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(C)(C)O[C@@H]3CN=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C12H19N3O5/c1-11(2)17-6(5-14-15-13)7-8(18-11)9-10(16-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyMXUGCFAEGXSXBG-HOTMZDKISA-N
MW285.30 g/mol
LogP1.69
Rot. Bonds2

About (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 14541401) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
PubChem CID14541401
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(C)(C)O[C@@H]3CN=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C12H19N3O5/c1-11(2)17-6(5-14-15-13)7-8(18-11)9-10(16-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyMXUGCFAEGXSXBG-HOTMZDKISA-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'}

Analyze (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 2755079
(3aR,5R,6S,6aR)-5-(azidomethyl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14954314
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
(3aS,5R,6R,7R,7aS)-6-azido-5-(azidomethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 92840367
(5S)-5-[(4S)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 169302336
(2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one
CID 66553445
(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6S,6aR)-5-(azidomethyl)-6-ethoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 160914165
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanol;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl trifluoromethanesulfonate
CID 159002137
(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
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (CID 14541401) is (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is CC1(C)O[C@H]2O[C@H]3[C@H](OC(C)(C)O[C@@H]3CN=[N+]=[N-])[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is MXUGCFAEGXSXBG-HOTMZDKISA-N. The full InChI is InChI=1S/C12H19N3O5/c1-11(2)17-6(5-14-15-13)7-8(18-11)9-10(16-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]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,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 14541401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).