[(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

C13H22N2O9S — CID 10452478

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H22N2O9S/c1-11(2)21-7-5-20-13(6-19-10(16)15-25(14,17)18)9(8(7)22-11)23-12(3,4)24-13/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,14,17,18)/t7-,8-,9+,13+/m1/s1
InChIKeyKDTJHPXXHVKVNX-SKNMHBRKSA-N
MW382.39 g/mol
LogP-0.69
Rot. Bonds3

About [(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

[(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 (PubChem CID 10452478) has the molecular formula C13H22N2O9S and a molecular weight of 382.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10452478
Molecular FormulaC13H22N2O9S
Molecular Weight382.39 g/mol
Exact Mass382.10
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H22N2O9S/c1-11(2)21-7-5-20-13(6-19-10(16)15-25(14,17)18)9(8(7)22-11)23-12(3,4)24-13/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,14,17,18)/t7-,8-,9+,13+/m1/s1
InChIKeyKDTJHPXXHVKVNX-SKNMHBRKSA-N
XLogP-0.69
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of [(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?
The InChIKey is KDTJHPXXHVKVNX-SKNMHBRKSA-N. The full InChI is InChI=1S/C13H22N2O9S/c1-11(2)21-7-5-20-13(6-19-10(16)15-25(14,17)18)9(8(7)22-11)23-12(3,4)24-13/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,14,17,18)/t7-,8-,9+,13+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 382.39 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10452478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).