ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C18H25F3O8 — CID 162537158

IUPACethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@@H](OC(=O)C(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H25F3O8/c1-6-24-12(22)8-7-10-14(29-17(4,5)27-10)13(26-15(23)18(19,20)21)11-9-25-16(2,3)28-11/h7-8,10-11,13-14H,6,9H2,1-5H3/b8-7+/t10-,11-,13+,14-/m1/s1
InChIKeyZXNZHIBXACSXCE-ZMMBXPSUSA-N
MW426.38 g/mol
LogP2.25
Rot. Bonds6

About ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 162537158) has the molecular formula C18H25F3O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID162537158
Molecular FormulaC18H25F3O8
Molecular Weight426.38 g/mol
Exact Mass426.15
IUPAC Nameethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@@H](OC(=O)C(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H25F3O8/c1-6-24-12(22)8-7-10-14(29-17(4,5)27-10)13(26-15(23)18(19,20)21)11-9-25-16(2,3)28-11/h7-8,10-11,13-14H,6,9H2,1-5H3/b8-7+/t10-,11-,13+,14-/m1/s1
InChIKeyZXNZHIBXACSXCE-ZMMBXPSUSA-N
XLogP2.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 162537158) is ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@@H](OC(=O)C(F)(F)F)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is ZXNZHIBXACSXCE-ZMMBXPSUSA-N. The full InChI is InChI=1S/C18H25F3O8/c1-6-24-12(22)8-7-10-14(29-17(4,5)27-10)13(26-15(23)18(19,20)21)11-9-25-16(2,3)28-11/h7-8,10-11,13-14H,6,9H2,1-5H3/b8-7+/t10-,11-,13+,14-/m1/s1.
What are the key properties of ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 426.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2,2-trifluoroacetyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 162537158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).