(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate

C9H15NO10S2 — CID 5331

IUPAC(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
SMILESCC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1
InChIInChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyGGOAQSGCBDRTHT-UHFFFAOYSA-N
MW361.35 g/mol
LogP-1.89
Rot. Bonds3

About (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate

(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate (PubChem CID 5331) has the molecular formula C9H15NO10S2 and a molecular weight of 361.35 g/mol. Its IUPAC name is (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate.

Molecular Properties

Compound Name(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
PubChem CID5331
Molecular FormulaC9H15NO10S2
Molecular Weight361.35 g/mol
Exact Mass361.01
IUPAC Name(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
SMILESCC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1
InChIInChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyGGOAQSGCBDRTHT-UHFFFAOYSA-N
XLogP-1.89
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate with MolForge

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Related Compounds

[(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)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
CID 142923351
[(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxa-4-silatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 10713205
[(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
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
[(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
[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10498387
[(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
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
CID 10626041
tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate
CID 10623153

Frequently Asked Questions

What is the IUPAC name of (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate?
The IUPAC name of (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) is (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate.
What is the SMILES notation for (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate?
The canonical SMILES for (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate is CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1.
What is the InChIKey of (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate?
The InChIKey is GGOAQSGCBDRTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate?
(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate has a molecular weight of 361.35 g/mol, XLogP of -1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate is sourced from PubChem (CID 5331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).