[(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite

C18H18ClFO7 — CID 143627419

IUPAC[(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite
SMILESCC1C/C=C/CC/C=C/C(=O)Cc2c(Cl)c(OO)cc(OOF)c2C(=O)O1
InChIInChI=1S/C18H18ClFO7/c1-11-7-5-3-2-4-6-8-12(21)9-13-16(18(22)24-11)14(26-27-20)10-15(25-23)17(13)19/h3,5-6,8,10-11,23H,2,4,7,9H2,1H3/b5-3+,8-6+
InChIKeyREEZVXLFSNSMSJ-QFXXITGJSA-N
MW400.79 g/mol
LogP4.34
Rot. Bonds3

About [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite

[(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite (PubChem CID 143627419) has the molecular formula C18H18ClFO7 and a molecular weight of 400.79 g/mol. Its IUPAC name is [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite.

Molecular Properties

Compound Name[(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite
PubChem CID143627419
Molecular FormulaC18H18ClFO7
Molecular Weight400.79 g/mol
Exact Mass400.07
IUPAC Name[(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite
SMILESCC1C/C=C/CC/C=C/C(=O)Cc2c(Cl)c(OO)cc(OOF)c2C(=O)O1
InChIInChI=1S/C18H18ClFO7/c1-11-7-5-3-2-4-6-8-12(21)9-13-16(18(22)24-11)14(26-27-20)10-15(25-23)17(13)19/h3,5-6,8,10-11,23H,2,4,7,9H2,1H3/b5-3+,8-6+
InChIKeyREEZVXLFSNSMSJ-QFXXITGJSA-N
XLogP4.34
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91278366
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione
CID 24824503
(4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91098934
(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 59578208
15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione
CID 78088468
(4R,6R,8R,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 101254439
(4S,6E,10E)-15-chloro-16-hydroxy-18-methyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 131982488
(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 59578300
(3S,14E,17S)-10-chloro-7,9-dihydroxy-3-methyl-4,18-dioxatricyclo[15.1.1.06,11]nonadeca-6(11),7,9,14-tetraene-5,13-dione
CID 143627499
(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 59578213
[(4R,6E,10E)-15-chloro-18-hydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl] dihydrogen phosphate
CID 44826115

Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite?
The IUPAC name of [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite (CID 143627419) is [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite.
What is the SMILES notation for [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite?
The canonical SMILES for [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite is CC1C/C=C/CC/C=C/C(=O)Cc2c(Cl)c(OO)cc(OOF)c2C(=O)O1.
What is the InChIKey of [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite?
The InChIKey is REEZVXLFSNSMSJ-QFXXITGJSA-N. The full InChI is InChI=1S/C18H18ClFO7/c1-11-7-5-3-2-4-6-8-12(21)9-13-16(18(22)24-11)14(26-27-20)10-15(25-23)17(13)19/h3,5-6,8,10-11,23H,2,4,7,9H2,1H3/b5-3+,8-6+.
What are the key properties of [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite?
[(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite has a molecular weight of 400.79 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E)-15-chloro-16-hydroperoxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxy hypofluorite is sourced from PubChem (CID 143627419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).