(E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one

C32H29F7O5 — CID 12994455

IUPAC(E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one
SMILESO=C(C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H29F7O5/c33-27(30(34)31(35,36)32(37,38)39)24(40)16-25-28(42-18-22-12-6-2-7-13-22)29(43-19-23-14-8-3-9-15-23)26(44-25)20-41-17-21-10-4-1-5-11-21/h1-15,25-26,28-29H,16-20H2/b30-27+/t25-,26+,28-,29+/m0/s1
InChIKeyBAAIARJXXODOMC-DMSVOYADSA-N
MW626.57 g/mol
LogP7.45
Rot. Bonds14

About (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one

(E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one (PubChem CID 12994455) has the molecular formula C32H29F7O5 and a molecular weight of 626.57 g/mol. Its IUPAC name is (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one
PubChem CID12994455
Molecular FormulaC32H29F7O5
Molecular Weight626.57 g/mol
Exact Mass626.19
IUPAC Name(E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one
SMILESO=C(C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H29F7O5/c33-27(30(34)31(35,36)32(37,38)39)24(40)16-25-28(42-18-22-12-6-2-7-13-22)29(43-19-23-14-8-3-9-15-23)26(44-25)20-41-17-21-10-4-1-5-11-21/h1-15,25-26,28-29H,16-20H2/b30-27+/t25-,26+,28-,29+/m0/s1
InChIKeyBAAIARJXXODOMC-DMSVOYADSA-N
XLogP7.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 57.45
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'}

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Related Compounds

[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
CID 118715708
(2R,3R)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate
CID 9821015
[(2R,3S,3aS,6aR)-5-oxo-2-[(R)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
CID 102264197
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 58004513
(3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate
CID 3967679
ethyl 2,2-difluoro-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 16050344
(E)-1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one
CID 21578750
(2S,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 21586037
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one
CID 101183414
ethyl 2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2-difluoroacetate
CID 101890496
ethyl 2,2-difluoro-2-[(2R,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089164

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one?
The IUPAC name of (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one (CID 12994455) is (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one.
What is the SMILES notation for (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one?
The canonical SMILES for (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one is O=C(C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)/C(F)=C(\F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one?
The InChIKey is BAAIARJXXODOMC-DMSVOYADSA-N. The full InChI is InChI=1S/C32H29F7O5/c33-27(30(34)31(35,36)32(37,38)39)24(40)16-25-28(42-18-22-12-6-2-7-13-22)29(43-19-23-14-8-3-9-15-23)26(44-25)20-41-17-21-10-4-1-5-11-21/h1-15,25-26,28-29H,16-20H2/b30-27+/t25-,26+,28-,29+/m0/s1.
What are the key properties of (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one?
(E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one has a molecular weight of 626.57 g/mol, XLogP of 7.45, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one is sourced from PubChem (CID 12994455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).