(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione

C25H14F6O3 — CID 10672236

IUPAC(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione
SMILESO=C1OC(=O)[C@]23[C@H]4c5ccccc5[C@H](c5cc(C(F)(F)F)c(C(F)(F)F)cc54)[C@]12[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C25H14F6O3/c26-24(27,28)16-8-14-15(9-17(16)25(29,30)31)19-13-4-2-1-3-12(13)18(14)22-10-5-6-11(7-10)23(19,22)21(33)34-20(22)32/h1-6,8-11,18-19H,7H2/t10-,11+,18+,19-,22+,23-
InChIKeyKHXMAKCQUKUIAX-BMHXRUQASA-N
MW476.37 g/mol
LogP5.58
Rot. Bonds

About (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione

(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione (PubChem CID 10672236) has the molecular formula C25H14F6O3 and a molecular weight of 476.37 g/mol. Its IUPAC name is (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione.

Molecular Properties

Compound Name(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione
PubChem CID10672236
Molecular FormulaC25H14F6O3
Molecular Weight476.37 g/mol
Exact Mass476.08
IUPAC Name(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione
SMILESO=C1OC(=O)[C@]23[C@H]4c5ccccc5[C@H](c5cc(C(F)(F)F)c(C(F)(F)F)cc54)[C@]12[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C25H14F6O3/c26-24(27,28)16-8-14-15(9-17(16)25(29,30)31)19-13-4-2-1-3-12(13)18(14)22-10-5-6-11(7-10)23(19,22)21(33)34-20(22)32/h1-6,8-11,18-19H,7H2/t10-,11+,18+,19-,22+,23-
InChIKeyKHXMAKCQUKUIAX-BMHXRUQASA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
The IUPAC name of (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione (CID 10672236) is (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione.
What is the SMILES notation for (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
The canonical SMILES for (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione is O=C1OC(=O)[C@]23[C@H]4c5ccccc5[C@H](c5cc(C(F)(F)F)c(C(F)(F)F)cc54)[C@]12[C@H]1C=C[C@@H]3C1.
What is the InChIKey of (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
The InChIKey is KHXMAKCQUKUIAX-BMHXRUQASA-N. The full InChI is InChI=1S/C25H14F6O3/c26-24(27,28)16-8-14-15(9-17(16)25(29,30)31)19-13-4-2-1-3-12(13)18(14)22-10-5-6-11(7-10)23(19,22)21(33)34-20(22)32/h1-6,8-11,18-19H,7H2/t10-,11+,18+,19-,22+,23-.
What are the key properties of (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione has a molecular weight of 476.37 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione is sourced from PubChem (CID 10672236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).