(3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate

C10H8F3NO6S — CID 91197426

IUPAC(3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1CC2C2OC12)C(F)(F)F
InChIInChI=1S/C10H8F3NO6S/c11-10(12,13)21(17,18)20-14-8(15)4-2-1-3(5(4)9(14)16)7-6(2)19-7/h2-3,6-7,15-16H,1H2
InChIKeyBIRMLTMZCZANDB-UHFFFAOYSA-N
MW327.24 g/mol
LogP0.53
Rot. Bonds2

About (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate

(3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate (PubChem CID 91197426) has the molecular formula C10H8F3NO6S and a molecular weight of 327.24 g/mol. Its IUPAC name is (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate
PubChem CID91197426
Molecular FormulaC10H8F3NO6S
Molecular Weight327.24 g/mol
Exact Mass327.00
IUPAC Name(3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1CC2C2OC12)C(F)(F)F
InChIInChI=1S/C10H8F3NO6S/c11-10(12,13)21(17,18)20-14-8(15)4-2-1-3(5(4)9(14)16)7-6(2)19-7/h2-3,6-7,15-16H,1H2
InChIKeyBIRMLTMZCZANDB-UHFFFAOYSA-N
XLogP0.53
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 50.53
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 (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate?
The IUPAC name of (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate (CID 91197426) is (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1CC2C2OC12)C(F)(F)F.
What is the InChIKey of (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate?
The InChIKey is BIRMLTMZCZANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO6S/c11-10(12,13)21(17,18)20-14-8(15)4-2-1-3(5(4)9(14)16)7-6(2)19-7/h2-3,6-7,15-16H,1H2.
What are the key properties of (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate?
(3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate has a molecular weight of 327.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91197426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).