[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate

C17H19F3O5S — CID 154722034

IUPAC[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1O
InChIInChI=1S/C17H19F3O5S/c1-9(2)12-5-4-10(3)6-13(12)16-14(21)7-11(8-15(16)22)25-26(23,24)17(18,19)20/h6-8,12-13,21-22H,1,4-5H2,2-3H3/t12-,13+/m0/s1
InChIKeyJHZHNWFWYSYSBX-QWHCGFSZSA-N
MW392.40 g/mol
LogP4.34
Rot. Bonds4

About [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate

[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 154722034) has the molecular formula C17H19F3O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID154722034
Molecular FormulaC17H19F3O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1O
InChIInChI=1S/C17H19F3O5S/c1-9(2)12-5-4-10(3)6-13(12)16-14(21)7-11(8-15(16)22)25-26(23,24)17(18,19)20/h6-8,12-13,21-22H,1,4-5H2,2-3H3/t12-,13+/m0/s1
InChIKeyJHZHNWFWYSYSBX-QWHCGFSZSA-N
XLogP4.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate (CID 154722034) is [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1O.
What is the InChIKey of [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is JHZHNWFWYSYSBX-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19F3O5S/c1-9(2)12-5-4-10(3)6-13(12)16-14(21)7-11(8-15(16)22)25-26(23,24)17(18,19)20/h6-8,12-13,21-22H,1,4-5H2,2-3H3/t12-,13+/m0/s1.
What are the key properties of [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate?
[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 392.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154722034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).