9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate

C12H12BFO6-2 — CID 163884020

IUPAC9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
SMILESO=C([O-])c1c(OCCF)ccc2c1O[B-](O)(O)C1CC21
InChIInChI=1S/C12H13BFO6/c14-3-4-19-9-2-1-6-7-5-8(7)13(17,18)20-11(6)10(9)12(15)16/h1-2,7-8,17-18H,3-5H2,(H,15,16)/q-1/p-1
InChIKeyPVTMLYAGJYIFLY-UHFFFAOYSA-M
MW282.03 g/mol
LogP-0.43
Rot. Bonds4

About 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate

9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate (PubChem CID 163884020) has the molecular formula C12H12BFO6-2 and a molecular weight of 282.03 g/mol. Its IUPAC name is 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate.

Molecular Properties

Compound Name9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
PubChem CID163884020
Molecular FormulaC12H12BFO6-2
Molecular Weight282.03 g/mol
Exact Mass282.07
IUPAC Name9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
SMILESO=C([O-])c1c(OCCF)ccc2c1O[B-](O)(O)C1CC21
InChIInChI=1S/C12H13BFO6/c14-3-4-19-9-2-1-6-7-5-8(7)13(17,18)20-11(6)10(9)12(15)16/h1-2,7-8,17-18H,3-5H2,(H,15,16)/q-1/p-1
InChIKeyPVTMLYAGJYIFLY-UHFFFAOYSA-M
XLogP-0.43
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
The IUPAC name of 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate (CID 163884020) is 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate.
What is the SMILES notation for 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
The canonical SMILES for 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate is O=C([O-])c1c(OCCF)ccc2c1O[B-](O)(O)C1CC21.
What is the InChIKey of 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
The InChIKey is PVTMLYAGJYIFLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13BFO6/c14-3-4-19-9-2-1-6-7-5-8(7)13(17,18)20-11(6)10(9)12(15)16/h1-2,7-8,17-18H,3-5H2,(H,15,16)/q-1/p-1.
What are the key properties of 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate?
9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate has a molecular weight of 282.03 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate is sourced from PubChem (CID 163884020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).