[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate

C17H23F3O7 — CID 100930375

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C17H23F3O7/c1-8(17(18,19)20)6-10(21)23-12-11(9-7-22-15(2,3)25-9)24-14-13(12)26-16(4,5)27-14/h6,9,11-14H,7H2,1-5H3/b8-6+/t9-,11-,12+,13-,14-/m1/s1
InChIKeyJFMXAZUZZABZEU-XGHDNAGESA-N
MW396.36 g/mol
LogP2.43
Rot. Bonds3

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate (PubChem CID 100930375) has the molecular formula C17H23F3O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate
PubChem CID100930375
Molecular FormulaC17H23F3O7
Molecular Weight396.36 g/mol
Exact Mass396.14
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C17H23F3O7/c1-8(17(18,19)20)6-10(21)23-12-11(9-7-22-15(2,3)25-9)24-14-13(12)26-16(4,5)27-14/h6,9,11-14H,7H2,1-5H3/b8-6+/t9-,11-,12+,13-,14-/m1/s1
InChIKeyJFMXAZUZZABZEU-XGHDNAGESA-N
XLogP2.43
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate (CID 100930375) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate is C/C(=C\C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate?
The InChIKey is JFMXAZUZZABZEU-XGHDNAGESA-N. The full InChI is InChI=1S/C17H23F3O7/c1-8(17(18,19)20)6-10(21)23-12-11(9-7-22-15(2,3)25-9)24-14-13(12)26-16(4,5)27-14/h6,9,11-14H,7H2,1-5H3/b8-6+/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate has a molecular weight of 396.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-4,4,4-trifluoro-3-methylbut-2-enoate is sourced from PubChem (CID 100930375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).