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

C13H19F3NO10S2- — CID 58649054

IUPAC[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC1(C)OC2[C@@H](CO[C@@]3(COS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H19F3NO10S2/c1-10(2)24-7-5-22-12(9(8(7)25-10)26-11(3,4)27-12)6-23-29(20,21)17-28(18,19)13(14,15)16/h7-9H,5-6H2,1-4H3/q-1/t7-,8?,9+,12+/m1/s1
InChIKeyAGUZNQAUAPOHAY-FKIWMHTNSA-N
MW470.42 g/mol
LogP0.87
Rot. Bonds5

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

[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 58649054) has the molecular formula C13H19F3NO10S2- and a molecular weight of 470.42 g/mol. Its IUPAC name is [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID58649054
Molecular FormulaC13H19F3NO10S2-
Molecular Weight470.42 g/mol
Exact Mass470.04
IUPAC Name[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC1(C)OC2[C@@H](CO[C@@]3(COS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H19F3NO10S2/c1-10(2)24-7-5-22-12(9(8(7)25-10)26-11(3,4)27-12)6-23-29(20,21)17-28(18,19)13(14,15)16/h7-9H,5-6H2,1-4H3/q-1/t7-,8?,9+,12+/m1/s1
InChIKeyAGUZNQAUAPOHAY-FKIWMHTNSA-N
XLogP0.87
TPSA137.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 58649054) is [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide is CC1(C)OC2[C@@H](CO[C@@]3(COS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is AGUZNQAUAPOHAY-FKIWMHTNSA-N. The full InChI is InChI=1S/C13H19F3NO10S2/c1-10(2)24-7-5-22-12(9(8(7)25-10)26-11(3,4)27-12)6-23-29(20,21)17-28(18,19)13(14,15)16/h7-9H,5-6H2,1-4H3/q-1/t7-,8?,9+,12+/m1/s1.
What are the key properties of [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide?
[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 470.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 58649054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).