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2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

C14H4F2O5 — CID 155048913

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESO=C1OC(=O)c2cc(F)c3c4c(c(F)cc1c24)COC3=O
InChIInChI=1S/C14H4F2O5/c15-7-1-4-9-5(13(18)21-12(4)17)2-8(16)11-10(9)6(7)3-20-14(11)19/h1-2H,3H2
InChIKeyYKXPSNMFDHEPPL-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.10
Rot. Bonds

About 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (PubChem CID 155048913) has the molecular formula C14H4F2O5 and a molecular weight of 290.18 g/mol. Its IUPAC name is 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.

Molecular Properties

Compound Name2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
PubChem CID155048913
Molecular FormulaC14H4F2O5
Molecular Weight290.18 g/mol
Exact Mass290.00
IUPAC Name2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESO=C1OC(=O)c2cc(F)c3c4c(c(F)cc1c24)COC3=O
InChIInChI=1S/C14H4F2O5/c15-7-1-4-9-5(13(18)21-12(4)17)2-8(16)11-10(9)6(7)3-20-14(11)19/h1-2H,3H2
InChIKeyYKXPSNMFDHEPPL-UHFFFAOYSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The IUPAC name of 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (CID 155048913) is 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.
What is the SMILES notation for 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The canonical SMILES for 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is O=C1OC(=O)c2cc(F)c3c4c(c(F)cc1c24)COC3=O.
What is the InChIKey of 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The InChIKey is YKXPSNMFDHEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F2O5/c15-7-1-4-9-5(13(18)21-12(4)17)2-8(16)11-10(9)6(7)3-20-14(11)19/h1-2H,3H2.
What are the key properties of 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione has a molecular weight of 290.18 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-difluoro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is sourced from PubChem (CID 155048913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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