[(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

C26H35F3O13S — CID 71313945

IUPAC[(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
SMILESCO[C@@]1(C)O[C@@H]2C(OC(=O)c3ccccc3)[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/C26H35F3O13S/c1-22(33-5)24(3,35-7)40-18-16(38-22)15(37-21(30)14-12-10-9-11-13-14)17-19(20(18)42-43(31,32)26(27,28)29)41-25(4,36-8)23(2,34-6)39-17/h9-13,15-20H,1-8H3/t15?,16-,17+,18+,19-,20?,22+,23-,24+,25-
InChIKeyJKOKAMIFWNDNGM-BCWGWRPQSA-N
MW644.61 g/mol
LogP2.48
Rot. Bonds8

About [(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

[(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 (PubChem CID 71313945) has the molecular formula C26H35F3O13S and a molecular weight of 644.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71313945
Molecular FormulaC26H35F3O13S
Molecular Weight644.61 g/mol
Exact Mass644.18
IUPAC Name[(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
SMILESCO[C@@]1(C)O[C@@H]2C(OC(=O)c3ccccc3)[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/C26H35F3O13S/c1-22(33-5)24(3,35-7)40-18-16(38-22)15(37-21(30)14-12-10-9-11-13-14)17-19(20(18)42-43(31,32)26(27,28)29)41-25(4,36-8)23(2,34-6)39-17/h9-13,15-20H,1-8H3/t15?,16-,17+,18+,19-,20?,22+,23-,24+,25-
InChIKeyJKOKAMIFWNDNGM-BCWGWRPQSA-N
XLogP2.48
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
CID 88548426
[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate
CID 101412436
[(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
[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
CID 98049480
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@]1(C)O[C@@H]2C(OC(=O)c3ccccc3)[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 [(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?
The InChIKey is JKOKAMIFWNDNGM-BCWGWRPQSA-N. The full InChI is InChI=1S/C26H35F3O13S/c1-22(33-5)24(3,35-7)40-18-16(38-22)15(37-21(30)14-12-10-9-11-13-14)17-19(20(18)42-43(31,32)26(27,28)29)41-25(4,36-8)23(2,34-6)39-17/h9-13,15-20H,1-8H3/t15?,16-,17+,18+,19-,20?,22+,23-,24+,25-.
What are the key properties of [(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?
[(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 has a molecular weight of 644.61 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71313945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).