12-phenyl-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

C24H9F3O7 — CID 15180813

IUPAC12-phenyl-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
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C24H9F3O7/c25-24(26,27)23(10-4-2-1-3-5-10)15-6-11-13(21(30)33-19(11)28)8-17(15)32-18-9-14-12(7-16(18)23)20(29)34-22(14)31/h1-9H
InChIKeyPQZDSZMKKAQBHF-UHFFFAOYSA-N
MW466.32 g/mol
LogP4.31
Rot. Bonds1

About 12-phenyl-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-phenyl-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 15180813) has the molecular formula C24H9F3O7 and a molecular weight of 466.32 g/mol. Its IUPAC name is 12-phenyl-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-phenyl-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 CID15180813
Molecular FormulaC24H9F3O7
Molecular Weight466.32 g/mol
Exact Mass466.03
IUPAC Name12-phenyl-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
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C24H9F3O7/c25-24(26,27)23(10-4-2-1-3-5-10)15-6-11-13(21(30)33-19(11)28)8-17(15)32-18-9-14-12(7-16(18)23)20(29)34-22(14)31/h1-9H
InChIKeyPQZDSZMKKAQBHF-UHFFFAOYSA-N
XLogP4.31
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-phenyl-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-phenyl-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-phenyl-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 15180813) is 12-phenyl-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-phenyl-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-phenyl-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 O=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O.
What is the InChIKey of 12-phenyl-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 PQZDSZMKKAQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9F3O7/c25-24(26,27)23(10-4-2-1-3-5-10)15-6-11-13(21(30)33-19(11)28)8-17(15)32-18-9-14-12(7-16(18)23)20(29)34-22(14)31/h1-9H.
What are the key properties of 12-phenyl-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-phenyl-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 466.32 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-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 15180813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).