(10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene

C14H19BF2O3 — CID 139066298

IUPAC(10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene
SMILESCCOC1=[O+][B-](F)(F)OC2=C1C1C[C@H]3CC2C[C@@H](C1)C3
InChIInChI=1S/C14H19BF2O3/c1-2-18-14-12-10-4-8-3-9(5-10)7-11(6-8)13(12)19-15(16,17)20-14/h8-11H,2-7H2,1H3/t8-,9+,10?,11?
InChIKeyDDRXZTBFLFJAFD-IXBNRNDTSA-N
MW284.11 g/mol
LogP3.20
Rot. Bonds1

About (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene

(10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene (PubChem CID 139066298) has the molecular formula C14H19BF2O3 and a molecular weight of 284.11 g/mol. Its IUPAC name is (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene.

Molecular Properties

Compound Name(10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene
PubChem CID139066298
Molecular FormulaC14H19BF2O3
Molecular Weight284.11 g/mol
Exact Mass284.14
IUPAC Name(10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene
SMILESCCOC1=[O+][B-](F)(F)OC2=C1C1C[C@H]3CC2C[C@@H](C1)C3
InChIInChI=1S/C14H19BF2O3/c1-2-18-14-12-10-4-8-3-9(5-10)7-11(6-8)13(12)19-15(16,17)20-14/h8-11H,2-7H2,1H3/t8-,9+,10?,11?
InChIKeyDDRXZTBFLFJAFD-IXBNRNDTSA-N
XLogP3.20
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-hydroxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
CID 54678668
Ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
CID 23250353
methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate
CID 102002807

Frequently Asked Questions

What is the IUPAC name of (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene?
The IUPAC name of (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene (CID 139066298) is (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene.
What is the SMILES notation for (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene?
The canonical SMILES for (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene is CCOC1=[O+][B-](F)(F)OC2=C1C1C[C@H]3CC2C[C@@H](C1)C3.
What is the InChIKey of (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene?
The InChIKey is DDRXZTBFLFJAFD-IXBNRNDTSA-N. The full InChI is InChI=1S/C14H19BF2O3/c1-2-18-14-12-10-4-8-3-9(5-10)7-11(6-8)13(12)19-15(16,17)20-14/h8-11H,2-7H2,1H3/t8-,9+,10?,11?.
What are the key properties of (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene?
(10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene has a molecular weight of 284.11 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12S)-6-ethoxy-4,4-difluoro-3-oxa-5-oxonia-4-boranuidatetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),5-diene is sourced from PubChem (CID 139066298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).