ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate

C23H25F3O5 — CID 10993846

IUPACethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
SMILESC=C(C)[C@H]1CCC#C[C@H](OC(=O)C(F)(F)F)C/C(C)=C/c2cc(C(=O)OCC)c(o2)C1
InChIInChI=1S/C23H25F3O5/c1-5-29-21(27)19-13-18-11-15(4)10-17(31-22(28)23(24,25)26)9-7-6-8-16(14(2)3)12-20(19)30-18/h11,13,16-17H,2,5-6,8,10,12H2,1,3-4H3/b15-11+/t16-,17-/m0/s1
InChIKeyGZKNZBQPRJBJPC-JBAYFQIUSA-N
MW438.44 g/mol
LogP5.26
Rot. Bonds4

About ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate

ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate (PubChem CID 10993846) has the molecular formula C23H25F3O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
PubChem CID10993846
Molecular FormulaC23H25F3O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Nameethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
SMILESC=C(C)[C@H]1CCC#C[C@H](OC(=O)C(F)(F)F)C/C(C)=C/c2cc(C(=O)OCC)c(o2)C1
InChIInChI=1S/C23H25F3O5/c1-5-29-21(27)19-13-18-11-15(4)10-17(31-22(28)23(24,25)26)9-7-6-8-16(14(2)3)12-20(19)30-18/h11,13,16-17H,2,5-6,8,10,12H2,1,3-4H3/b15-11+/t16-,17-/m0/s1
InChIKeyGZKNZBQPRJBJPC-JBAYFQIUSA-N
XLogP5.26
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
The IUPAC name of ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate (CID 10993846) is ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate.
What is the SMILES notation for ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
The canonical SMILES for ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate is C=C(C)[C@H]1CCC#C[C@H](OC(=O)C(F)(F)F)C/C(C)=C/c2cc(C(=O)OCC)c(o2)C1.
What is the InChIKey of ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
The InChIKey is GZKNZBQPRJBJPC-JBAYFQIUSA-N. The full InChI is InChI=1S/C23H25F3O5/c1-5-29-21(27)19-13-18-11-15(4)10-17(31-22(28)23(24,25)26)9-7-6-8-16(14(2)3)12-20(19)30-18/h11,13,16-17H,2,5-6,8,10,12H2,1,3-4H3/b15-11+/t16-,17-/m0/s1.
What are the key properties of ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate is sourced from PubChem (CID 10993846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).