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

C14Br4O6 — CID 3089245

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

2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 3089245) has the molecular formula C14Br4O6 and a molecular weight of 583.76 g/mol. Its IUPAC name is 2,3,9,10-tetrabromo-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 Name: 2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• PubChem CID: 3089245
• Molecular Formula: C14Br4O6
• Molecular Weight: 583.76 g/mol
• Exact Mass: 579.64
• IUPAC Name: 2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• SMILES: O=C1OC(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c1c24)C(=O)OC3=O
• InChI: InChI=1S/C14Br4O6/c15-7-3-1-2-5(9(7)17)13(21)24-14(22)6(2)10(18)8(16)4(1)12(20)23-11(3)19
• InChIKey: AYAULFUIPANQMY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrabromo-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 2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 3089245) is 2,3,9,10-tetrabromo-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 2,3,9,10-tetrabromo-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 2,3,9,10-tetrabromo-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)c(Br)c1c24)C(=O)OC3=O.

What is the InChIKey of 2,3,9,10-tetrabromo-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 AYAULFUIPANQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14Br4O6/c15-7-3-1-2-5(9(7)17)13(21)24-14(22)6(2)10(18)8(16)4(1)12(20)23-11(3)19.

What are the key properties of 2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

2,3,9,10-tetrabromo-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 583.76 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,9,10-tetrabromo-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 3089245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).