[(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate

C20H23F3O6S — CID 11419498

IUPAC[(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate
SMILESC[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@H]21
InChIInChI=1S/C20H23F3O6S/c1-18-8-6-13-17(24)28-14(12-7-9-27-11-12)10-19(13,2)15(18)4-3-5-16(18)29-30(25,26)20(21,22)23/h5,7,9,11,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15-,18+,19-/m0/s1
InChIKeyZWNXNOJVJYMXHI-XMMKGJGBSA-N
MW448.46 g/mol
LogP4.85
Rot. Bonds3

About [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate

[(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate (PubChem CID 11419498) has the molecular formula C20H23F3O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate
PubChem CID11419498
Molecular FormulaC20H23F3O6S
Molecular Weight448.46 g/mol
Exact Mass448.12
IUPAC Name[(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate
SMILESC[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@H]21
InChIInChI=1S/C20H23F3O6S/c1-18-8-6-13-17(24)28-14(12-7-9-27-11-12)10-19(13,2)15(18)4-3-5-16(18)29-30(25,26)20(21,22)23/h5,7,9,11,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15-,18+,19-/m0/s1
InChIKeyZWNXNOJVJYMXHI-XMMKGJGBSA-N
XLogP4.85
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 14635592
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(6aS,7R,9S,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143111724
(2R,4aR,6aR,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylic acid
CID 14635578
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
2-(furan-3-yl)-6a,10b-dimethyl-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-4,7-dione
CID 162877796
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696
(1S,4S,7R,9R,10S,14R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
CID 101030480
(2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 11235445
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
(2R,4aS,6aS,7S,8R,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 155809478

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate (CID 11419498) is [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate is C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@H]21.
What is the InChIKey of [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate?
The InChIKey is ZWNXNOJVJYMXHI-XMMKGJGBSA-N. The full InChI is InChI=1S/C20H23F3O6S/c1-18-8-6-13-17(24)28-14(12-7-9-27-11-12)10-19(13,2)15(18)4-3-5-16(18)29-30(25,26)20(21,22)23/h5,7,9,11,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15-,18+,19-/m0/s1.
What are the key properties of [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate?
[(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate has a molecular weight of 448.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11419498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).