12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

C19H7F3O7 — CID 22942676

IUPAC12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESCC1(C(F)(F)F)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O
InChIInChI=1S/C19H7F3O7/c1-18(19(20,21)22)10-2-6-8(16(25)28-14(6)23)4-12(10)27-13-5-9-7(3-11(13)18)15(24)29-17(9)26/h2-5H,1H3
InChIKeyLRKPQRUJEBODRO-UHFFFAOYSA-N
MW404.25 g/mol
LogP3.28
Rot. Bonds

About 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (PubChem CID 22942676) has the molecular formula C19H7F3O7 and a molecular weight of 404.25 g/mol. Its IUPAC name is 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
PubChem CID22942676
Molecular FormulaC19H7F3O7
Molecular Weight404.25 g/mol
Exact Mass404.01
IUPAC Name12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESCC1(C(F)(F)F)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O
InChIInChI=1S/C19H7F3O7/c1-18(19(20,21)22)10-2-6-8(16(25)28-14(6)23)4-12(10)27-13-5-9-7(3-11(13)18)15(24)29-17(9)26/h2-5H,1H3
InChIKeyLRKPQRUJEBODRO-UHFFFAOYSA-N
XLogP3.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The IUPAC name of 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (CID 22942676) is 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.
What is the SMILES notation for 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The canonical SMILES for 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is CC1(C(F)(F)F)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.
What is the InChIKey of 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The InChIKey is LRKPQRUJEBODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7F3O7/c1-18(19(20,21)22)10-2-6-8(16(25)28-14(6)23)4-12(10)27-13-5-9-7(3-11(13)18)15(24)29-17(9)26/h2-5H,1H3.
What are the key properties of 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone has a molecular weight of 404.25 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 22942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).