[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate

C14H21F3O8S — CID 100930873

IUPAC[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COS(=O)(=O)CC(F)(F)F)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H21F3O8S/c1-12(2)22-8-7(5-20-26(18,19)6-14(15,16)17)21-11-10(9(8)23-12)24-13(3,4)25-11/h7-11H,5-6H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyZLCLQEHVONFQGS-ZKKRXERASA-N
MW406.38 g/mol
LogP1.29
Rot. Bonds4

About [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate

[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate (PubChem CID 100930873) has the molecular formula C14H21F3O8S and a molecular weight of 406.38 g/mol. Its IUPAC name is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate
PubChem CID100930873
Molecular FormulaC14H21F3O8S
Molecular Weight406.38 g/mol
Exact Mass406.09
IUPAC Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COS(=O)(=O)CC(F)(F)F)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H21F3O8S/c1-12(2)22-8-7(5-20-26(18,19)6-14(15,16)17)21-11-10(9(8)23-12)24-13(3,4)25-11/h7-11H,5-6H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyZLCLQEHVONFQGS-ZKKRXERASA-N
XLogP1.29
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate (CID 100930873) is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COS(=O)(=O)CC(F)(F)F)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is ZLCLQEHVONFQGS-ZKKRXERASA-N. The full InChI is InChI=1S/C14H21F3O8S/c1-12(2)22-8-7(5-20-26(18,19)6-14(15,16)17)21-11-10(9(8)23-12)24-13(3,4)25-11/h7-11H,5-6H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate?
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 406.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 100930873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).