[(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate

C19H31F3O12S — CID 11827654

IUPAC[(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate
SMILESCO[C@@]1(C)O[C@@H]2C(O)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3C(OS(=O)(=O)C(F)(F)F)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C19H31F3O12S/c1-15(26-5)17(3,28-7)32-12-10(30-15)9(23)11-13(14(12)34-35(24,25)19(20,21)22)33-18(4,29-8)16(2,27-6)31-11/h9-14,23H,1-8H3/t9?,10-,11+,12+,13-,14?,15+,16-,17+,18-
InChIKeyCHIDITIBCNNXSP-WCGBSUSESA-N
MW540.51 g/mol
LogP0.61
Rot. Bonds6

About [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate

[(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate (PubChem CID 11827654) has the molecular formula C19H31F3O12S and a molecular weight of 540.51 g/mol. Its IUPAC name is [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate
PubChem CID11827654
Molecular FormulaC19H31F3O12S
Molecular Weight540.51 g/mol
Exact Mass540.15
IUPAC Name[(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate
SMILESCO[C@@]1(C)O[C@@H]2C(O)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3C(OS(=O)(=O)C(F)(F)F)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C19H31F3O12S/c1-15(26-5)17(3,28-7)32-12-10(30-15)9(23)11-13(14(12)34-35(24,25)19(20,21)22)33-18(4,29-8)16(2,27-6)31-11/h9-14,23H,1-8H3/t9?,10-,11+,12+,13-,14?,15+,16-,17+,18-
InChIKeyCHIDITIBCNNXSP-WCGBSUSESA-N
XLogP0.61
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(2S,3S,4aR,5R,7S,8S,8aS)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] trifluoromethanesulfonate
CID 101086702
[(1R,3S,5S,6S,8S,10R,12R,13R)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-9-(trifluoromethylsulfonyloxy)-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 71313945
(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
CID 11004093
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
[(3aR,5R,6aS)-5-(dideuteriomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
CID 91148888
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 56649707
(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol
CID 90902374
(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate
CID 102621159
[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
CID 162537270
[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 11387691
(2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl) trifluoromethanesulfonate
CID 72815896

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate (CID 11827654) is [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate is CO[C@@]1(C)O[C@@H]2C(O)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3C(OS(=O)(=O)C(F)(F)F)[C@H]2O[C@]1(C)OC.
What is the InChIKey of [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate?
The InChIKey is CHIDITIBCNNXSP-WCGBSUSESA-N. The full InChI is InChI=1S/C19H31F3O12S/c1-15(26-5)17(3,28-7)32-12-10(30-15)9(23)11-13(14(12)34-35(24,25)19(20,21)22)33-18(4,29-8)16(2,27-6)31-11/h9-14,23H,1-8H3/t9?,10-,11+,12+,13-,14?,15+,16-,17+,18-.
What are the key properties of [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate?
[(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate has a molecular weight of 540.51 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11827654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).