[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate

C21H24F3NO5S — CID 54110943

IUPAC[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCC1OC(=O)C2CC3CCCCC3C(C=Cc3ccc(OS(=O)(=O)C(F)(F)F)cn3)C12
InChIInChI=1S/C21H24F3NO5S/c1-12-19-17(16-5-3-2-4-13(16)10-18(19)20(26)29-12)9-7-14-6-8-15(11-25-14)30-31(27,28)21(22,23)24/h6-9,11-13,16-19H,2-5,10H2,1H3
InChIKeyNHAVVPKNUKEJAY-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.33
Rot. Bonds4

About [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate

[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 54110943) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID54110943
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCC1OC(=O)C2CC3CCCCC3C(C=Cc3ccc(OS(=O)(=O)C(F)(F)F)cn3)C12
InChIInChI=1S/C21H24F3NO5S/c1-12-19-17(16-5-3-2-4-13(16)10-18(19)20(26)29-12)9-7-14-6-8-15(11-25-14)30-31(27,28)21(22,23)24/h6-9,11-13,16-19H,2-5,10H2,1H3
InChIKeyNHAVVPKNUKEJAY-UHFFFAOYSA-N
XLogP4.33
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.33
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 [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate (CID 54110943) is [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate is CC1OC(=O)C2CC3CCCCC3C(C=Cc3ccc(OS(=O)(=O)C(F)(F)F)cn3)C12.
What is the InChIKey of [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is NHAVVPKNUKEJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5S/c1-12-19-17(16-5-3-2-4-13(16)10-18(19)20(26)29-12)9-7-14-6-8-15(11-25-14)30-31(27,28)21(22,23)24/h6-9,11-13,16-19H,2-5,10H2,1H3.
What are the key properties of [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate?
[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 459.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 54110943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).