sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate

C15H27NO10S — CID 21029654

IUPACsulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.NS(=O)(=O)O
InChIInChI=1S/C15H24O7.H3NO3S/c1-6-10(16)17-8-15-12(21-14(4,5)22-15)11-9(7-18-15)19-13(2,3)20-11;1-5(2,3)4/h9,11-12H,6-8H2,1-5H3;(H3,1,2,3,4)/t9-,11-,12+,15+;/m1./s1
InChIKeyYEXSYLQTHLICAD-DZEJJOSQSA-N
MW413.45 g/mol
LogP0.09
Rot. Bonds3

About sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate

sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate (PubChem CID 21029654) has the molecular formula C15H27NO10S and a molecular weight of 413.45 g/mol. Its IUPAC name is sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate.

Molecular Properties

Compound Namesulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
PubChem CID21029654
Molecular FormulaC15H27NO10S
Molecular Weight413.45 g/mol
Exact Mass413.14
IUPAC Namesulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.NS(=O)(=O)O
InChIInChI=1S/C15H24O7.H3NO3S/c1-6-10(16)17-8-15-12(21-14(4,5)22-15)11-9(7-18-15)19-13(2,3)20-11;1-5(2,3)4/h9,11-12H,6-8H2,1-5H3;(H3,1,2,3,4)/t9-,11-,12+,15+;/m1./s1
InChIKeyYEXSYLQTHLICAD-DZEJJOSQSA-N
XLogP0.09
TPSA152.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate?
The IUPAC name of sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate (CID 21029654) is sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate.
What is the SMILES notation for sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate?
The canonical SMILES for sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate is CCC(=O)OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.NS(=O)(=O)O.
What is the InChIKey of sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate?
The InChIKey is YEXSYLQTHLICAD-DZEJJOSQSA-N. The full InChI is InChI=1S/C15H24O7.H3NO3S/c1-6-10(16)17-8-15-12(21-14(4,5)22-15)11-9(7-18-15)19-13(2,3)20-11;1-5(2,3)4/h9,11-12H,6-8H2,1-5H3;(H3,1,2,3,4)/t9-,11-,12+,15+;/m1./s1.
What are the key properties of sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate?
sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate has a molecular weight of 413.45 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate is sourced from PubChem (CID 21029654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).