5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione

C28H26O6 — CID 170361369

IUPAC5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)CCCCC4CC4CCCC3)ccc21
InChIInChI=1S/C28H26O6/c29-24-20-9-7-18(14-22(20)26(31)33-24)28(11-3-1-5-16-13-17(16)6-2-4-12-28)19-8-10-21-23(15-19)27(32)34-25(21)30/h7-10,14-17H,1-6,11-13H2
InChIKeyNONWUEIIZQDXBB-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.36
Rot. Bonds2

About 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione

5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione (PubChem CID 170361369) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione
PubChem CID170361369
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)CCCCC4CC4CCCC3)ccc21
InChIInChI=1S/C28H26O6/c29-24-20-9-7-18(14-22(20)26(31)33-24)28(11-3-1-5-16-13-17(16)6-2-4-12-28)19-8-10-21-23(15-19)27(32)34-25(21)30/h7-10,14-17H,1-6,11-13H2
InChIKeyNONWUEIIZQDXBB-UHFFFAOYSA-N
XLogP5.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione (CID 170361369) is 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)CCCCC4CC4CCCC3)ccc21.
What is the InChIKey of 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione?
The InChIKey is NONWUEIIZQDXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c29-24-20-9-7-18(14-22(20)26(31)33-24)28(11-3-1-5-16-13-17(16)6-2-4-12-28)19-8-10-21-23(15-19)27(32)34-25(21)30/h7-10,14-17H,1-6,11-13H2.
What are the key properties of 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione?
5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione has a molecular weight of 458.51 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 170361369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).