2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C14HBr3O6 — CID 11974981

IUPAC2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2c(Br)c(Br)c3c4c(c(Br)cc1c24)C(=O)OC3=O
InChIInChI=1S/C14HBr3O6/c15-3-1-2-4-6-5(3)12(19)23-14(21)8(6)10(17)9(16)7(4)13(20)22-11(2)18/h1H
InChIKeyBGTVGGYWQKOWMZ-UHFFFAOYSA-N
MW504.87 g/mol
LogP3.75
Rot. Bonds

About 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 11974981) has the molecular formula C14HBr3O6 and a molecular weight of 504.87 g/mol. Its IUPAC name is 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID11974981
Molecular FormulaC14HBr3O6
Molecular Weight504.87 g/mol
Exact Mass501.73
IUPAC Name2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2c(Br)c(Br)c3c4c(c(Br)cc1c24)C(=O)OC3=O
InChIInChI=1S/C14HBr3O6/c15-3-1-2-4-6-5(3)12(19)23-14(21)8(6)10(17)9(16)7(4)13(20)22-11(2)18/h1H
InChIKeyBGTVGGYWQKOWMZ-UHFFFAOYSA-N
XLogP3.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.87
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 11974981) is 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is O=C1OC(=O)c2c(Br)c(Br)c3c4c(c(Br)cc1c24)C(=O)OC3=O.
What is the InChIKey of 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is BGTVGGYWQKOWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HBr3O6/c15-3-1-2-4-6-5(3)12(19)23-14(21)8(6)10(17)9(16)7(4)13(20)22-11(2)18/h1H.
What are the key properties of 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 504.87 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9-tribromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 11974981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).