methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate

C22H27F3O7 — CID 134971263

IUPACmethyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H27F3O7/c1-14(11-12-17(26)28-4)18(16-13-30-20(2,3)32-16)31-19(27)21(29-5,22(23,24)25)15-9-7-6-8-10-15/h6-12,14,16,18H,13H2,1-5H3/b12-11+/t14-,16-,18+,21+/m1/s1
InChIKeyRCMFSSHLISXUNE-AYHHAABWSA-N
MW460.45 g/mol
LogP3.52
Rot. Bonds8

About methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate

methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate (PubChem CID 134971263) has the molecular formula C22H27F3O7 and a molecular weight of 460.45 g/mol. Its IUPAC name is methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate
PubChem CID134971263
Molecular FormulaC22H27F3O7
Molecular Weight460.45 g/mol
Exact Mass460.17
IUPAC Namemethyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H27F3O7/c1-14(11-12-17(26)28-4)18(16-13-30-20(2,3)32-16)31-19(27)21(29-5,22(23,24)25)15-9-7-6-8-10-15/h6-12,14,16,18H,13H2,1-5H3/b12-11+/t14-,16-,18+,21+/m1/s1
InChIKeyRCMFSSHLISXUNE-AYHHAABWSA-N
XLogP3.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate?
The IUPAC name of methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate (CID 134971263) is methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate.
What is the SMILES notation for methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate?
The canonical SMILES for methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate is COC(=O)/C=C/[C@@H](C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate?
The InChIKey is RCMFSSHLISXUNE-AYHHAABWSA-N. The full InChI is InChI=1S/C22H27F3O7/c1-14(11-12-17(26)28-4)18(16-13-30-20(2,3)32-16)31-19(27)21(29-5,22(23,24)25)15-9-7-6-8-10-15/h6-12,14,16,18H,13H2,1-5H3/b12-11+/t14-,16-,18+,21+/m1/s1.
What are the key properties of methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate?
methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate has a molecular weight of 460.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate is sourced from PubChem (CID 134971263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).