[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate

C22H25F3O5 — CID 121444927

IUPAC[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)C(F)(F)F
InChIInChI=1S/C22H25F3O5/c1-11-12-4-7-21(16(11)26)14(8-12)20-6-3-5-19(2,10-29-17(20)27)13(20)9-15(21)30-18(28)22(23,24)25/h12-15H,1,3-10H2,2H3/t12-,13?,14?,15+,19-,20-,21?/m0/s1
InChIKeyMTXASVBOWLIJDS-DCUBWFMLSA-N
MW426.43 g/mol
LogP3.76
Rot. Bonds1

About [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate

[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate (PubChem CID 121444927) has the molecular formula C22H25F3O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
PubChem CID121444927
Molecular FormulaC22H25F3O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)C(F)(F)F
InChIInChI=1S/C22H25F3O5/c1-11-12-4-7-21(16(11)26)14(8-12)20-6-3-5-19(2,10-29-17(20)27)13(20)9-15(21)30-18(28)22(23,24)25/h12-15H,1,3-10H2,2H3/t12-,13?,14?,15+,19-,20-,21?/m0/s1
InChIKeyMTXASVBOWLIJDS-DCUBWFMLSA-N
XLogP3.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

Crotobarin
CID 52941017
15-Oxospiramilactone
CID 90671718
(1S,2R,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione
CID 168012552
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
CID 121444809
[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate
CID 121448226
[(4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
CID 121448310
(5-Ethenyl-9-methoxy-5-methyl-15-methylidene-10,16-dioxo-2-pentacyclo[12.2.2.01,12.04,11.09,11]octadecanyl) 2,2,2-trifluoroacetate
CID 123740629
(5-Methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl) acetate
CID 75298196
[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
CID 72544023
(1S,4S,7R,8R,11R)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione
CID 25061013
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2-chloroacetate
CID 117663704
(1R,2R,12S)-9-ethyl-2-hydroxy-5,5-dimethyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-8,14-dione
CID 117663707

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate (CID 121444927) is [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate is C=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)C(F)(F)F.
What is the InChIKey of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate?
The InChIKey is MTXASVBOWLIJDS-DCUBWFMLSA-N. The full InChI is InChI=1S/C22H25F3O5/c1-11-12-4-7-21(16(11)26)14(8-12)20-6-3-5-19(2,10-29-17(20)27)13(20)9-15(21)30-18(28)22(23,24)25/h12-15H,1,3-10H2,2H3/t12-,13?,14?,15+,19-,20-,21?/m0/s1.
What are the key properties of [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate?
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 426.43 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 121444927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).