azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol

C9H16N4O11S2 — CID 87397175

IUPACazido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CO)O1.[N-]=[N+]=NOS(N)(=O)=O
InChIInChI=1S/C9H14O8S.H2N4O3S/c1-8(2)14-7-6-5(15-18(11,12)16-6)3-13-9(7,4-10)17-8;1-3-4-7-8(2,5)6/h5-7,10H,3-4H2,1-2H3;(H2,2,5,6)/t5-,6-,7+,9+;/m1./s1
InChIKeyZKBLIQSGJBJTMW-ITFAARPGSA-N
MW420.38 g/mol
LogP-1.68
Rot. Bonds3

About azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol

azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol (PubChem CID 87397175) has the molecular formula C9H16N4O11S2 and a molecular weight of 420.38 g/mol. Its IUPAC name is azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol.

Molecular Properties

Compound Nameazido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol
PubChem CID87397175
Molecular FormulaC9H16N4O11S2
Molecular Weight420.38 g/mol
Exact Mass420.03
IUPAC Nameazido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CO)O1.[N-]=[N+]=NOS(N)(=O)=O
InChIInChI=1S/C9H14O8S.H2N4O3S/c1-8(2)14-7-6-5(15-18(11,12)16-6)3-13-9(7,4-10)17-8;1-3-4-7-8(2,5)6/h5-7,10H,3-4H2,1-2H3;(H2,2,5,6)/t5-,6-,7+,9+;/m1./s1
InChIKeyZKBLIQSGJBJTMW-ITFAARPGSA-N
XLogP-1.68
TPSA218.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol with MolForge

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Related Compounds

(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
CID 5331
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
[(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
[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl imidazole-1-sulfonate
CID 10501815
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
(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
[(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
[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,10,12-tetraoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 22859393
ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
CID 142923351
[(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
(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

Frequently Asked Questions

What is the IUPAC name of azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol?
The IUPAC name of azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol (CID 87397175) is azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol.
What is the SMILES notation for azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol?
The canonical SMILES for azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol is CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CO)O1.[N-]=[N+]=NOS(N)(=O)=O.
What is the InChIKey of azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol?
The InChIKey is ZKBLIQSGJBJTMW-ITFAARPGSA-N. The full InChI is InChI=1S/C9H14O8S.H2N4O3S/c1-8(2)14-7-6-5(15-18(11,12)16-6)3-13-9(7,4-10)17-8;1-3-4-7-8(2,5)6/h5-7,10H,3-4H2,1-2H3;(H2,2,5,6)/t5-,6-,7+,9+;/m1./s1.
What are the key properties of azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol?
azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol has a molecular weight of 420.38 g/mol, XLogP of -1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol is sourced from PubChem (CID 87397175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).