(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

C24H30F2O6 — CID 58304869

IUPAC(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESCc1cc(OC(F)F)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C24H30F2O6/c1-13-9-10-18(27)21-19(31-24(4,5)32-21)8-6-7-16-12-17(30-23(25)26)11-14(2)20(16)22(28)29-15(13)3/h6-7,9-13,15,18-19,21,23,27H,8H2,1-5H3/b7-6+,10-9-/t13-,15+,18?,19+,21-/m1/s1
InChIKeyAQRDWOSDPQZVMD-LVTRBEPQSA-N
MW452.49 g/mol
LogP4.63
Rot. Bonds2

About (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (PubChem CID 58304869) has the molecular formula C24H30F2O6 and a molecular weight of 452.49 g/mol. Its IUPAC name is (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

Molecular Properties

Compound Name(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
PubChem CID58304869
Molecular FormulaC24H30F2O6
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESCc1cc(OC(F)F)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C24H30F2O6/c1-13-9-10-18(27)21-19(31-24(4,5)32-21)8-6-7-16-12-17(30-23(25)26)11-14(2)20(16)22(28)29-15(13)3/h6-7,9-13,15,18-19,21,23,27H,8H2,1-5H3/b7-6+,10-9-/t13-,15+,18?,19+,21-/m1/s1
InChIKeyAQRDWOSDPQZVMD-LVTRBEPQSA-N
XLogP4.63
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one with MolForge

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Related Compounds

(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 59467074
(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 58304439
[(5S,9S,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
CID 91116858
(2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one
CID 160920279
(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one
CID 159352234
(5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 90925793
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273
(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;(2E,5S,9S,11Z,13R,14S)-13-(methoxymethoxy)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;bis(tritiomethane)
CID 158650617
(2E,5S,9S,11E,13R,14S)-11-fluoro-7,7,13,14,18,20-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
CID 71100355
CID 58750274
CID 58750274
(2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 159772976
CID 173470844
CID 173470844

Frequently Asked Questions

What is the IUPAC name of (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The IUPAC name of (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (CID 58304869) is (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.
What is the SMILES notation for (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The canonical SMILES for (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is Cc1cc(OC(F)F)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.
What is the InChIKey of (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The InChIKey is AQRDWOSDPQZVMD-LVTRBEPQSA-N. The full InChI is InChI=1S/C24H30F2O6/c1-13-9-10-18(27)21-19(31-24(4,5)32-21)8-6-7-16-12-17(30-23(25)26)11-14(2)20(16)22(28)29-15(13)3/h6-7,9-13,15,18-19,21,23,27H,8H2,1-5H3/b7-6+,10-9-/t13-,15+,18?,19+,21-/m1/s1.
What are the key properties of (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one has a molecular weight of 452.49 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is sourced from PubChem (CID 58304869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).