[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate

C20H24F6O8 — CID 10458850

IUPAC[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate
SMILESCC1(C)OC[C@H]([C@@H](OC(=O)/C=C/C(F)(F)F)[C@H](OC(=O)/C=C/C(F)(F)F)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C20H24F6O8/c1-17(2)29-9-11(33-17)15(31-13(27)5-7-19(21,22)23)16(12-10-30-18(3,4)34-12)32-14(28)6-8-20(24,25)26/h5-8,11-12,15-16H,9-10H2,1-4H3/b7-5+,8-6+/t11-,12-,15-,16-/m1/s1
InChIKeyIVTXKYHSUJUVPP-VTOKMMJCSA-N
MW506.39 g/mol
LogP3.35
Rot. Bonds7

About [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate

[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate (PubChem CID 10458850) has the molecular formula C20H24F6O8 and a molecular weight of 506.39 g/mol. Its IUPAC name is [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate
PubChem CID10458850
Molecular FormulaC20H24F6O8
Molecular Weight506.39 g/mol
Exact Mass506.14
IUPAC Name[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate
SMILESCC1(C)OC[C@H]([C@@H](OC(=O)/C=C/C(F)(F)F)[C@H](OC(=O)/C=C/C(F)(F)F)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C20H24F6O8/c1-17(2)29-9-11(33-17)15(31-13(27)5-7-19(21,22)23)16(12-10-30-18(3,4)34-12)32-14(28)6-8-20(24,25)26/h5-8,11-12,15-16H,9-10H2,1-4H3/b7-5+,8-6+/t11-,12-,15-,16-/m1/s1
InChIKeyIVTXKYHSUJUVPP-VTOKMMJCSA-N
XLogP3.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate (CID 10458850) is [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate is CC1(C)OC[C@H]([C@@H](OC(=O)/C=C/C(F)(F)F)[C@H](OC(=O)/C=C/C(F)(F)F)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate?
The InChIKey is IVTXKYHSUJUVPP-VTOKMMJCSA-N. The full InChI is InChI=1S/C20H24F6O8/c1-17(2)29-9-11(33-17)15(31-13(27)5-7-19(21,22)23)16(12-10-30-18(3,4)34-12)32-14(28)6-8-20(24,25)26/h5-8,11-12,15-16H,9-10H2,1-4H3/b7-5+,8-6+/t11-,12-,15-,16-/m1/s1.
What are the key properties of [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate?
[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate has a molecular weight of 506.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-4,4,4-trifluorobut-2-enoyl]oxyethyl] (E)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 10458850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).