(10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate

C11H10F3NO6S — CID 91256428

IUPAC(10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C(CC2)C2OC21)C(F)(F)F
InChIInChI=1S/C11H10F3NO6S/c12-11(13,14)22(18,19)21-15-9(16)4-2-1-3-5(6(4)10(15)17)8-7(3)20-8/h3,5,7-8,16-17H,1-2H2
InChIKeyJQTIMPOPZBCGJQ-UHFFFAOYSA-N
MW341.26 g/mol
LogP0.60
Rot. Bonds2

About (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate

(10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate (PubChem CID 91256428) has the molecular formula C11H10F3NO6S and a molecular weight of 341.26 g/mol. Its IUPAC name is (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate
PubChem CID91256428
Molecular FormulaC11H10F3NO6S
Molecular Weight341.26 g/mol
Exact Mass341.02
IUPAC Name(10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C(CC2)C2OC21)C(F)(F)F
InChIInChI=1S/C11H10F3NO6S/c12-11(13,14)22(18,19)21-15-9(16)4-2-1-3-5(6(4)10(15)17)8-7(3)20-8/h3,5,7-8,16-17H,1-2H2
InChIKeyJQTIMPOPZBCGJQ-UHFFFAOYSA-N
XLogP0.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate?
The IUPAC name of (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate (CID 91256428) is (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate.
What is the SMILES notation for (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate?
The canonical SMILES for (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C(CC2)C2OC21)C(F)(F)F.
What is the InChIKey of (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate?
The InChIKey is JQTIMPOPZBCGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO6S/c12-11(13,14)22(18,19)21-15-9(16)4-2-1-3-5(6(4)10(15)17)8-7(3)20-8/h3,5,7-8,16-17H,1-2H2.
What are the key properties of (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate?
(10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate has a molecular weight of 341.26 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10,12-dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91256428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).