(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane

C9H13N3O4 — CID 134857206

IUPAC(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]3N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C9H13N3O4/c1-9(2)15-7-6-5(14-8(7)16-9)4(3-13-6)11-12-10/h4-8H,3H2,1-2H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyUXBBHYUBSGNJHP-JAJWTYFOSA-N
MW227.22 g/mol
LogP0.94
Rot. Bonds1

About (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane

(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane (PubChem CID 134857206) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
PubChem CID134857206
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]3N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C9H13N3O4/c1-9(2)15-7-6-5(14-8(7)16-9)4(3-13-6)11-12-10/h4-8H,3H2,1-2H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyUXBBHYUBSGNJHP-JAJWTYFOSA-N
XLogP0.94
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
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

(1R,2R,6R,8R,9R,10R)-9-azido-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-10-ol
CID 11448257
(3R,3aS,6R,6aS)-3,6-diazido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 133139298
(3S,3aR,6R,6aR)-3,6-diazido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 90042500
(3aS,5S,6S,6aR)-6-azido-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 51664764
(3aR,5S,6S)-6-azido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641776
(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol
CID 97302282
(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 121279537
(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
tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate
CID 71653958
(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
methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 102394744

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane (CID 134857206) is (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane is CC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]3N=[N+]=[N-])[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
The InChIKey is UXBBHYUBSGNJHP-JAJWTYFOSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-9(2)15-7-6-5(14-8(7)16-9)4(3-13-6)11-12-10/h4-8H,3H2,1-2H3/t4-,5-,6+,7-,8-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane has a molecular weight of 227.22 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 134857206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).