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

C13H23NO7S — CID 10830765

IUPAC2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CCS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H23NO7S/c1-11(2)18-8-7-17-13(5-6-22(14,15)16)10(9(8)19-11)20-12(3,4)21-13/h8-10H,5-7H2,1-4H3,(H2,14,15,16)/t8-,9-,10+,13+/m1/s1
InChIKeyWHBMSDJIZZYNIV-DNJQJEMRSA-N
MW337.39 g/mol
LogP0.06
Rot. Bonds3

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

2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide (PubChem CID 10830765) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide
PubChem CID10830765
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Name2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CCS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H23NO7S/c1-11(2)18-8-7-17-13(5-6-22(14,15)16)10(9(8)19-11)20-12(3,4)21-13/h8-10H,5-7H2,1-4H3,(H2,14,15,16)/t8-,9-,10+,13+/m1/s1
InChIKeyWHBMSDJIZZYNIV-DNJQJEMRSA-N
XLogP0.06
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide?
The IUPAC name of 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide (CID 10830765) is 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide?
The canonical SMILES for 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CCS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide?
The InChIKey is WHBMSDJIZZYNIV-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H23NO7S/c1-11(2)18-8-7-17-13(5-6-22(14,15)16)10(9(8)19-11)20-12(3,4)21-13/h8-10H,5-7H2,1-4H3,(H2,14,15,16)/t8-,9-,10+,13+/m1/s1.
What are the key properties of 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide?
2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide has a molecular weight of 337.39 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]ethanesulfonamide is sourced from PubChem (CID 10830765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).