(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione

C24H14F4O3 — CID 10598495

IUPAC(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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]3CC1
InChIInChI=1S/C24H14F4O3/c25-17-13-14(18(26)20(28)19(17)27)16-12-4-2-1-3-11(12)15(13)23-9-5-7-10(8-6-9)24(16,23)22(30)31-21(23)29/h1-5,7,9-10,15-16H,6,8H2/t9-,10+,15+,16-,23+,24-
InChIKeyPJQUQWAQEMGGOL-WVFLEQDLSA-N
MW426.37 g/mol
LogP4.49
Rot. Bonds

About (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione (PubChem CID 10598495) has the molecular formula C24H14F4O3 and a molecular weight of 426.37 g/mol. Its IUPAC name is (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
PubChem CID10598495
Molecular FormulaC24H14F4O3
Molecular Weight426.37 g/mol
Exact Mass426.09
IUPAC Name(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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]3CC1
InChIInChI=1S/C24H14F4O3/c25-17-13-14(18(26)20(28)19(17)27)16-12-4-2-1-3-11(12)15(13)23-9-5-7-10(8-6-9)24(16,23)22(30)31-21(23)29/h1-5,7,9-10,15-16H,6,8H2/t9-,10+,15+,16-,23+,24-
InChIKeyPJQUQWAQEMGGOL-WVFLEQDLSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.49
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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione with MolForge

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Related Compounds

(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
CID 10641844
(1R,2R,3R,6S,7R,8S)-11-methoxy-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10762580
(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
(1R,2S,3S,6R,7R,8S)-11-methoxy-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 10785381
dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione
CID 139114251
(4S)-4-(3-chloro-2-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188426
2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
CID 87492042
(4S)-4-(3-chloro-2-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184031
(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98401359
(4R)-4-(2-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184835
(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione
CID 125035077
(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione
CID 102275857

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione (CID 10598495) is (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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]3CC1.
What is the InChIKey of (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione?
The InChIKey is PJQUQWAQEMGGOL-WVFLEQDLSA-N. The full InChI is InChI=1S/C24H14F4O3/c25-17-13-14(18(26)20(28)19(17)27)16-12-4-2-1-3-11(12)15(13)23-9-5-7-10(8-6-9)24(16,23)22(30)31-21(23)29/h1-5,7,9-10,15-16H,6,8H2/t9-,10+,15+,16-,23+,24-.
What are the key properties of (1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione has a molecular weight of 426.37 g/mol, XLogP of 4.49, 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[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione is sourced from PubChem (CID 10598495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).