5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione

C19H15F3O7 — CID 139987150

IUPAC5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
SMILESCC1(C2CC(=O)OC2=O)c2ccccc2C2C(=O)OC(=O)C2C1COC(F)(F)F
InChIInChI=1S/C19H15F3O7/c1-18(10-6-12(23)28-15(10)24)9-5-3-2-4-8(9)13-14(17(26)29-16(13)25)11(18)7-27-19(20,21)22/h2-5,10-11,13-14H,6-7H2,1H3
InChIKeyHESXANKPFUMIHC-UHFFFAOYSA-N
MW412.32 g/mol
LogP1.98
Rot. Bonds3

About 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (PubChem CID 139987150) has the molecular formula C19H15F3O7 and a molecular weight of 412.32 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
PubChem CID139987150
Molecular FormulaC19H15F3O7
Molecular Weight412.32 g/mol
Exact Mass412.08
IUPAC Name5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
SMILESCC1(C2CC(=O)OC2=O)c2ccccc2C2C(=O)OC(=O)C2C1COC(F)(F)F
InChIInChI=1S/C19H15F3O7/c1-18(10-6-12(23)28-15(10)24)9-5-3-2-4-8(9)13-14(17(26)29-16(13)25)11(18)7-27-19(20,21)22/h2-5,10-11,13-14H,6-7H2,1H3
InChIKeyHESXANKPFUMIHC-UHFFFAOYSA-N
XLogP1.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione with MolForge

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Related Compounds

4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 139987069
4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 139987127
4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 160508984
5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 139987103
4,11-dioxatetracyclo[6.5.2.02,7.09,13]pentadecane-3,5,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 162145889
5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
CID 163051938
(15S,19R)-1-chloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98268526
1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102364638
[5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate
CID 139987109
4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 160511178
2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde
CID 102202062
1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102010030

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (CID 139987150) is 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione is CC1(C2CC(=O)OC2=O)c2ccccc2C2C(=O)OC(=O)C2C1COC(F)(F)F.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The InChIKey is HESXANKPFUMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O7/c1-18(10-6-12(23)28-15(10)24)9-5-3-2-4-8(9)13-14(17(26)29-16(13)25)11(18)7-27-19(20,21)22/h2-5,10-11,13-14H,6-7H2,1H3.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione has a molecular weight of 412.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxooxolan-3-yl)-5-methyl-4-(trifluoromethoxymethyl)-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 139987150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).