(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione

C23H12F4O3 — CID 10525709

IUPAC(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
SMILESO=C1OC(=O)[C@]23[C@H]4c5ccccc5[C@H](c5c(F)c(F)c(F)c(F)c54)[C@]12[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C23H12F4O3/c24-16-12-13(17(25)19(27)18(16)26)15-11-4-2-1-3-10(11)14(12)22-8-5-6-9(7-8)23(15,22)21(29)30-20(22)28/h1-6,8-9,14-15H,7H2/t8-,9+,14+,15-,22+,23-
InChIKeyVOKDGKCNEZHKQS-DZVYGNFLSA-N
MW412.34 g/mol
LogP4.10
Rot. Bonds

About (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione

(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione (PubChem CID 10525709) has the molecular formula C23H12F4O3 and a molecular weight of 412.34 g/mol. Its IUPAC name is (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione.

Molecular Properties

Compound Name(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
PubChem CID10525709
Molecular FormulaC23H12F4O3
Molecular Weight412.34 g/mol
Exact Mass412.07
IUPAC Name(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
SMILESO=C1OC(=O)[C@]23[C@H]4c5ccccc5[C@H](c5c(F)c(F)c(F)c(F)c54)[C@]12[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C23H12F4O3/c24-16-12-13(17(25)19(27)18(16)26)15-11-4-2-1-3-10(11)14(12)22-8-5-6-9(7-8)23(15,22)21(29)30-20(22)28/h1-6,8-9,14-15H,7H2/t8-,9+,14+,15-,22+,23-
InChIKeyVOKDGKCNEZHKQS-DZVYGNFLSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione?
The IUPAC name of (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione (CID 10525709) is (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione.
What is the SMILES notation for (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione?
The canonical SMILES for (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione is O=C1OC(=O)[C@]23[C@H]4c5ccccc5[C@H](c5c(F)c(F)c(F)c(F)c54)[C@]12[C@H]1C=C[C@@H]3C1.
What is the InChIKey of (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione?
The InChIKey is VOKDGKCNEZHKQS-DZVYGNFLSA-N. The full InChI is InChI=1S/C23H12F4O3/c24-16-12-13(17(25)19(27)18(16)26)15-11-4-2-1-3-10(11)14(12)22-8-5-6-9(7-8)23(15,22)21(29)30-20(22)28/h1-6,8-9,14-15H,7H2/t8-,9+,14+,15-,22+,23-.
What are the key properties of (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione?
(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione has a molecular weight of 412.34 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione is sourced from PubChem (CID 10525709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).