[(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

C14H23F3O9S — CID 101086702

IUPAC[(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
SMILESCO[C@H]1O[C@H](C)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H23F3O9S/c1-7-8-9(25-13(3,22-6)12(2,21-5)24-8)10(11(20-4)23-7)26-27(18,19)14(15,16)17/h7-11H,1-6H3/t7-,8-,9+,10+,11+,12+,13+/m1/s1
InChIKeyPQVFPDAJNPNVCV-GSAQDRDJSA-N
MW424.39 g/mol
LogP1.12
Rot. Bonds5

About [(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

[(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 (PubChem CID 101086702) has the molecular formula C14H23F3O9S and a molecular weight of 424.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101086702
Molecular FormulaC14H23F3O9S
Molecular Weight424.39 g/mol
Exact Mass424.10
IUPAC Name[(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
SMILESCO[C@H]1O[C@H](C)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H23F3O9S/c1-7-8-9(25-13(3,22-6)12(2,21-5)24-8)10(11(20-4)23-7)26-27(18,19)14(15,16)17/h7-11H,1-6H3/t7-,8-,9+,10+,11+,12+,13+/m1/s1
InChIKeyPQVFPDAJNPNVCV-GSAQDRDJSA-N
XLogP1.12
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(3aS,6S)-6,7-dimethoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 46782216
(2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
CID 139065148
[(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,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 11209822
(2S,3S,4aR,5R,7S,8S,8aS)-2,3,7,8-tetramethoxy-5-(methoxymethyl)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
CID 10544828
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
(2R,3S,4R,5R,6S)-3,4,5-tris(chlorosulfonyloxy)-2-methoxy-6-methyloxane
CID 23261854
[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 11371090
(2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol
CID 89141818
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 16663872

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@H](C)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is PQVFPDAJNPNVCV-GSAQDRDJSA-N. The full InChI is InChI=1S/C14H23F3O9S/c1-7-8-9(25-13(3,22-6)12(2,21-5)24-8)10(11(20-4)23-7)26-27(18,19)14(15,16)17/h7-11H,1-6H3/t7-,8-,9+,10+,11+,12+,13+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 424.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101086702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).