(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one

C26H26F3NO2S — CID 23630913

IUPAC(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CSCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C26H26F3NO2S/c1-15-24-22(21-9-10-33-14-18(21)12-23(24)25(31)32-15)8-7-20-6-5-17(13-30-20)16-3-2-4-19(11-16)26(27,28)29/h2-8,11,13,15,18,21-24H,9-10,12,14H2,1H3/b8-7+/t15-,18-,21-,22+,23-,24+/m1/s1
InChIKeyWXTSUIHQDZTKTM-RRVPNGAVSA-N
MW473.56 g/mol
LogP6.35
Rot. Bonds3

About (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one

(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one (PubChem CID 23630913) has the molecular formula C26H26F3NO2S and a molecular weight of 473.56 g/mol. Its IUPAC name is (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
PubChem CID23630913
Molecular FormulaC26H26F3NO2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CSCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C26H26F3NO2S/c1-15-24-22(21-9-10-33-14-18(21)12-23(24)25(31)32-15)8-7-20-6-5-17(13-30-20)16-3-2-4-19(11-16)26(27,28)29/h2-8,11,13,15,18,21-24H,9-10,12,14H2,1H3/b8-7+/t15-,18-,21-,22+,23-,24+/m1/s1
InChIKeyWXTSUIHQDZTKTM-RRVPNGAVSA-N
XLogP6.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one (CID 23630913) is (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CSCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12.
What is the InChIKey of (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one?
The InChIKey is WXTSUIHQDZTKTM-RRVPNGAVSA-N. The full InChI is InChI=1S/C26H26F3NO2S/c1-15-24-22(21-9-10-33-14-18(21)12-23(24)25(31)32-15)8-7-20-6-5-17(13-30-20)16-3-2-4-19(11-16)26(27,28)29/h2-8,11,13,15,18,21-24H,9-10,12,14H2,1H3/b8-7+/t15-,18-,21-,22+,23-,24+/m1/s1.
What are the key properties of (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one?
(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one has a molecular weight of 473.56 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one is sourced from PubChem (CID 23630913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).