8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C32H12F6O6 — CID 156785375

IUPAC8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(-c3cc(C(F)(F)F)c(-c4ccc5c6c(cccc46)C(=O)OC5=O)cc3C(F)(F)F)c3cccc1c23
InChIInChI=1S/C32H12F6O6/c33-31(34,35)23-12-22(14-8-10-20-26-16(14)4-2-6-18(26)28(40)44-30(20)42)24(32(36,37)38)11-21(23)13-7-9-19-25-15(13)3-1-5-17(25)27(39)43-29(19)41/h1-12H
InChIKeyCHNRIKOMIXORJY-UHFFFAOYSA-N
MW606.43 g/mol
LogP7.99
Rot. Bonds2

About 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 156785375) has the molecular formula C32H12F6O6 and a molecular weight of 606.43 g/mol. Its IUPAC name is 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID156785375
Molecular FormulaC32H12F6O6
Molecular Weight606.43 g/mol
Exact Mass606.05
IUPAC Name8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(-c3cc(C(F)(F)F)c(-c4ccc5c6c(cccc46)C(=O)OC5=O)cc3C(F)(F)F)c3cccc1c23
InChIInChI=1S/C32H12F6O6/c33-31(34,35)23-12-22(14-8-10-20-26-16(14)4-2-6-18(26)28(40)44-30(20)42)24(32(36,37)38)11-21(23)13-7-9-19-25-15(13)3-1-5-17(25)27(39)43-29(19)41/h1-12H
InChIKeyCHNRIKOMIXORJY-UHFFFAOYSA-N
XLogP7.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.43
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 156785375) is 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(-c3cc(C(F)(F)F)c(-c4ccc5c6c(cccc46)C(=O)OC5=O)cc3C(F)(F)F)c3cccc1c23.
What is the InChIKey of 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is CHNRIKOMIXORJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F6O6/c33-31(34,35)23-12-22(14-8-10-20-26-16(14)4-2-6-18(26)28(40)44-30(20)42)24(32(36,37)38)11-21(23)13-7-9-19-25-15(13)3-1-5-17(25)27(39)43-29(19)41/h1-12H.
What are the key properties of 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 606.43 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 156785375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).