[(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

C21H23F3O5 — CID 11281362

IUPAC[(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESC=C[C@]1(COCc2ccccc2)C[C@H](OC(=O)C(F)(F)F)C=C[C@H]1CC(=O)OC
InChIInChI=1S/C21H23F3O5/c1-3-20(14-28-13-15-7-5-4-6-8-15)12-17(29-19(26)21(22,23)24)10-9-16(20)11-18(25)27-2/h3-10,16-17H,1,11-14H2,2H3/t16-,17+,20+/m0/s1
InChIKeyGLVLDZJPQKJDNO-SQGPQFPESA-N
MW412.40 g/mol
LogP3.99
Rot. Bonds8

About [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

[(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (PubChem CID 11281362) has the molecular formula C21H23F3O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
PubChem CID11281362
Molecular FormulaC21H23F3O5
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name[(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESC=C[C@]1(COCc2ccccc2)C[C@H](OC(=O)C(F)(F)F)C=C[C@H]1CC(=O)OC
InChIInChI=1S/C21H23F3O5/c1-3-20(14-28-13-15-7-5-4-6-8-15)12-17(29-19(26)21(22,23)24)10-9-16(20)11-18(25)27-2/h3-10,16-17H,1,11-14H2,2H3/t16-,17+,20+/m0/s1
InChIKeyGLVLDZJPQKJDNO-SQGPQFPESA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (CID 11281362) is [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is C=C[C@]1(COCc2ccccc2)C[C@H](OC(=O)C(F)(F)F)C=C[C@H]1CC(=O)OC.
What is the InChIKey of [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GLVLDZJPQKJDNO-SQGPQFPESA-N. The full InChI is InChI=1S/C21H23F3O5/c1-3-20(14-28-13-15-7-5-4-6-8-15)12-17(29-19(26)21(22,23)24)10-9-16(20)11-18(25)27-2/h3-10,16-17H,1,11-14H2,2H3/t16-,17+,20+/m0/s1.
What are the key properties of [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
[(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 412.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).