[2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate

C21H25F3O5S — CID 164674047

IUPAC[2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(CCC2=C3C[C@@H](O)C[C@@]3(C)CC=C2C)c1
InChIInChI=1S/C21H25F3O5S/c1-13-8-9-20(2)12-15(25)11-18(20)17(13)6-4-14-10-16(28-3)5-7-19(14)29-30(26,27)21(22,23)24/h5,7-8,10,15,25H,4,6,9,11-12H2,1-3H3/t15-,20-/m1/s1
InChIKeyTWKDICSGRFOWBW-FOIQADDNSA-N
MW446.49 g/mol
LogP4.66
Rot. Bonds6

About [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate

[2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 164674047) has the molecular formula C21H25F3O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
PubChem CID164674047
Molecular FormulaC21H25F3O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name[2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(CCC2=C3C[C@@H](O)C[C@@]3(C)CC=C2C)c1
InChIInChI=1S/C21H25F3O5S/c1-13-8-9-20(2)12-15(25)11-18(20)17(13)6-4-14-10-16(28-3)5-7-19(14)29-30(26,27)21(22,23)24/h5,7-8,10,15,25H,4,6,9,11-12H2,1-3H3/t15-,20-/m1/s1
InChIKeyTWKDICSGRFOWBW-FOIQADDNSA-N
XLogP4.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate (CID 164674047) is [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(CCC2=C3C[C@@H](O)C[C@@]3(C)CC=C2C)c1.
What is the InChIKey of [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is TWKDICSGRFOWBW-FOIQADDNSA-N. The full InChI is InChI=1S/C21H25F3O5S/c1-13-8-9-20(2)12-15(25)11-18(20)17(13)6-4-14-10-16(28-3)5-7-19(14)29-30(26,27)21(22,23)24/h5,7-8,10,15,25H,4,6,9,11-12H2,1-3H3/t15-,20-/m1/s1.
What are the key properties of [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate?
[2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 446.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164674047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).