(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate

C12H21NO8S — CID 5514

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
SMILESCC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
InChIInChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)
InChIKeyKJADKKWYZYXHBB-UHFFFAOYSA-N
MW339.37 g/mol
LogP-0.40
Rot. Bonds3

About (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate (PubChem CID 5514) has the molecular formula C12H21NO8S and a molecular weight of 339.37 g/mol. Its IUPAC name is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
PubChem CID5514
Molecular FormulaC12H21NO8S
Molecular Weight339.37 g/mol
Exact Mass339.10
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
SMILESCC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
InChIInChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)
InChIKeyKJADKKWYZYXHBB-UHFFFAOYSA-N
XLogP-0.40
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Topiramate
CID 5284627
Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester
CID 445393
4,5-Desisopropylidene Topiramate
CID 10626041
1,2:3,4-Bis-O-isopropylidene-d-galactopyranose sulfamate
CID 44310092
2,3-Desisopropylidene Topiramate
CID 29977351
R-Hydroxy Topiramate
CID 29982171
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-sulfamoylcarbamate
CID 10452478
[(1R,2S,6S,9R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10638758
[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate
CID 10713868
[(1R,2S,6S,9R,11R)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10829886
[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclohexane]-6-yl]methyl sulfamate
CID 13785076
S-Hydroxy Topiramate
CID 29982168

Frequently Asked Questions

What is the IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate (CID 5514) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate.
What is the SMILES notation for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate is CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1.
What is the InChIKey of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
The InChIKey is KJADKKWYZYXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15).
What are the key properties of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate has a molecular weight of 339.37 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate is sourced from PubChem (CID 5514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).