(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one

C19H17F7O5 — CID 11271081

IUPAC(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one
SMILESCC1(C)O[C@H]2O[C@H](C(=O)/C(F)=C(\F)C(F)(F)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H17F7O5/c1-17(2)30-14-13(28-8-9-6-4-3-5-7-9)12(29-16(14)31-17)11(27)10(20)15(21)18(22,23)19(24,25)26/h3-7,12-14,16H,8H2,1-2H3/b15-10+/t12-,13+,14-,16-/m1/s1
InChIKeyPLLOHRMWGXPWGM-JKWNSWFBSA-N
MW458.33 g/mol
LogP4.37
Rot. Bonds6

About (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one

(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one (PubChem CID 11271081) has the molecular formula C19H17F7O5 and a molecular weight of 458.33 g/mol. Its IUPAC name is (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one
PubChem CID11271081
Molecular FormulaC19H17F7O5
Molecular Weight458.33 g/mol
Exact Mass458.10
IUPAC Name(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one
SMILESCC1(C)O[C@H]2O[C@H](C(=O)/C(F)=C(\F)C(F)(F)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H17F7O5/c1-17(2)30-14-13(28-8-9-6-4-3-5-7-9)12(29-16(14)31-17)11(27)10(20)15(21)18(22,23)19(24,25)26/h3-7,12-14,16H,8H2,1-2H3/b15-10+/t12-,13+,14-,16-/m1/s1
InChIKeyPLLOHRMWGXPWGM-JKWNSWFBSA-N
XLogP4.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one with MolForge

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Related Compounds

(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10891115
(3aR,6aR)-6-(benzyloxymethyl)-2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 11000250
6-(Benzyloxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 341170
5-O-Benzoyl-1,2-O-(1-methylethylidene)pentofuranos-3-ulose
CID 265576
6-(benzyloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 355375
(E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one
CID 21585316
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one
CID 134879769
(3aS,4S,6S,6aS)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 11097858
(3aR,4S,8Z,9aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 16091320
3-o-Benzyl-1,2-o-isopropylidene-a-d-ribo-pentadialdo-1,4-furanose
CID 10333767
6-Deoxy-1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-alpha-D-xylo-hexofuranos-5-ulose
CID 10913340
(3aR,5S,6S,6aR)-6-(Benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11000378

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one (CID 11271081) is (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one is CC1(C)O[C@H]2O[C@H](C(=O)/C(F)=C(\F)C(F)(F)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one?
The InChIKey is PLLOHRMWGXPWGM-JKWNSWFBSA-N. The full InChI is InChI=1S/C19H17F7O5/c1-17(2)30-14-13(28-8-9-6-4-3-5-7-9)12(29-16(14)31-17)11(27)10(20)15(21)18(22,23)19(24,25)26/h3-7,12-14,16H,8H2,1-2H3/b15-10+/t12-,13+,14-,16-/m1/s1.
What are the key properties of (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one?
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one has a molecular weight of 458.33 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one is sourced from PubChem (CID 11271081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).