12,12-bis(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

C19H4F6O7 — CID 15180805

IUPAC12,12-bis(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
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(C(F)(F)F)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C19H4F6O7/c20-18(21,22)17(19(23,24)25)9-1-5-7(15(28)31-13(5)26)3-11(9)30-12-4-8-6(2-10(12)17)14(27)32-16(8)29/h1-4H
InChIKeyQZAQJDMAOKERBY-UHFFFAOYSA-N
MW458.22 g/mol
LogP3.82
Rot. Bonds

About 12,12-bis(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

12,12-bis(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 15180805) has the molecular formula C19H4F6O7 and a molecular weight of 458.22 g/mol. Its IUPAC name is 12,12-bis(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 Name12,12-bis(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 CID15180805
Molecular FormulaC19H4F6O7
Molecular Weight458.22 g/mol
Exact Mass457.99
IUPAC Name12,12-bis(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
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(C(F)(F)F)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C19H4F6O7/c20-18(21,22)17(19(23,24)25)9-1-5-7(15(28)31-13(5)26)3-11(9)30-12-4-8-6(2-10(12)17)14(27)32-16(8)29/h1-4H
InChIKeyQZAQJDMAOKERBY-UHFFFAOYSA-N
XLogP3.82
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12,12-bis(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 12,12-bis(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 12,12-bis(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 15180805) is 12,12-bis(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 12,12-bis(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 12,12-bis(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 O=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(C(F)(F)F)C(F)(F)F)C(=O)OC2=O.
What is the InChIKey of 12,12-bis(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 QZAQJDMAOKERBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H4F6O7/c20-18(21,22)17(19(23,24)25)9-1-5-7(15(28)31-13(5)26)3-11(9)30-12-4-8-6(2-10(12)17)14(27)32-16(8)29/h1-4H.
What are the key properties of 12,12-bis(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?
12,12-bis(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 458.22 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-bis(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 15180805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).