[(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 72544023

IUPAC[(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]1CC2C12CCC[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-KOYKYMNYSA-N
MW426.43 g/mol
LogP3.76
Rot. Bonds1

About [(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

[(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 72544023) has the molecular formula C22H25F3O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is [(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[(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 CID72544023
Molecular FormulaC22H25F3O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name[(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]1CC2C12CCC[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-KOYKYMNYSA-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 [(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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Frequently Asked Questions

What is the IUPAC name of [(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 [(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) is [(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 [(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 [(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]1CC2C12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)C(F)(F)F.
What is the InChIKey of [(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-KOYKYMNYSA-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 [(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?
[(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 [(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 72544023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).