12-methyl-16-methylidene-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-6,8,18-trione

C20H9F3O6 — CID 23516475

IUPAC12-methyl-16-methylidene-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-6,8,18-trione
SMILESC=C1OC(=O)c2cc3c(cc21)C(C)(C(F)(F)F)c1cc2c(cc1O3)C(=O)OC2=O
InChIInChI=1S/C20H9F3O6/c1-7-8-3-12-14(5-10(8)16(24)27-7)28-15-6-11-9(17(25)29-18(11)26)4-13(15)19(12,2)20(21,22)23/h3-6H,1H2,2H3
InChIKeyKCDIYNZUYZNFHY-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.11
Rot. Bonds

About 12-methyl-16-methylidene-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-6,8,18-trione

12-methyl-16-methylidene-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-6,8,18-trione (PubChem CID 23516475) has the molecular formula C20H9F3O6 and a molecular weight of 402.28 g/mol. Its IUPAC name is 12-methyl-16-methylidene-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-6,8,18-trione.

Molecular Properties

Compound Name12-methyl-16-methylidene-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-6,8,18-trione
PubChem CID23516475
Molecular FormulaC20H9F3O6
Molecular Weight402.28 g/mol
Exact Mass402.04
IUPAC Name12-methyl-16-methylidene-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-6,8,18-trione
SMILESC=C1OC(=O)c2cc3c(cc21)C(C)(C(F)(F)F)c1cc2c(cc1O3)C(=O)OC2=O
InChIInChI=1S/C20H9F3O6/c1-7-8-3-12-14(5-10(8)16(24)27-7)28-15-6-11-9(17(25)29-18(11)26)4-13(15)19(12,2)20(21,22)23/h3-6H,1H2,2H3
InChIKeyKCDIYNZUYZNFHY-UHFFFAOYSA-N
XLogP4.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-methyl-16-methylidene-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-6,8,18-trione with MolForge

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Related Compounds

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5-[[4-(trifluoromethyl)phenyl]methoxy]-3H-2-benzofuran-1-one
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Frequently Asked Questions

What is the IUPAC name of 12-methyl-16-methylidene-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-6,8,18-trione?
The IUPAC name of 12-methyl-16-methylidene-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-6,8,18-trione (CID 23516475) is 12-methyl-16-methylidene-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-6,8,18-trione.
What is the SMILES notation for 12-methyl-16-methylidene-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-6,8,18-trione?
The canonical SMILES for 12-methyl-16-methylidene-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-6,8,18-trione is C=C1OC(=O)c2cc3c(cc21)C(C)(C(F)(F)F)c1cc2c(cc1O3)C(=O)OC2=O.
What is the InChIKey of 12-methyl-16-methylidene-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-6,8,18-trione?
The InChIKey is KCDIYNZUYZNFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F3O6/c1-7-8-3-12-14(5-10(8)16(24)27-7)28-15-6-11-9(17(25)29-18(11)26)4-13(15)19(12,2)20(21,22)23/h3-6H,1H2,2H3.
What are the key properties of 12-methyl-16-methylidene-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-6,8,18-trione?
12-methyl-16-methylidene-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-6,8,18-trione has a molecular weight of 402.28 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-16-methylidene-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-6,8,18-trione is sourced from PubChem (CID 23516475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).