(E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one

C39H35F7O6 — CID 134933072

IUPAC(E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one
SMILESO=C(C[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H35F7O6/c40-32(36(41)38(42,43)39(44,45)46)30(47)21-31-33(48-22-26-13-5-1-6-14-26)34(49-23-27-15-7-2-8-16-27)35(50-24-28-17-9-3-10-18-28)37(52-31)51-25-29-19-11-4-12-20-29/h1-20,31,33-35,37H,21-25H2/b36-32+/t31-,33-,34+,35-,37-/m0/s1
InChIKeyTURHYZCRNTYZPG-JZFVEUGTSA-N
MW732.69 g/mol
LogP8.99
Rot. Bonds16

About (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one

(E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one (PubChem CID 134933072) has the molecular formula C39H35F7O6 and a molecular weight of 732.69 g/mol. Its IUPAC name is (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one
PubChem CID134933072
Molecular FormulaC39H35F7O6
Molecular Weight732.69 g/mol
Exact Mass732.23
IUPAC Name(E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one
SMILESO=C(C[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H35F7O6/c40-32(36(41)38(42,43)39(44,45)46)30(47)21-31-33(48-22-26-13-5-1-6-14-26)34(49-23-27-15-7-2-8-16-27)35(50-24-28-17-9-3-10-18-28)37(52-31)51-25-29-19-11-4-12-20-29/h1-20,31,33-35,37H,21-25H2/b36-32+/t31-,33-,34+,35-,37-/m0/s1
InChIKeyTURHYZCRNTYZPG-JZFVEUGTSA-N
XLogP8.99
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.69
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one?
The IUPAC name of (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one (CID 134933072) is (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one.
What is the SMILES notation for (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one?
The canonical SMILES for (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one is O=C(C[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)/C(F)=C(\F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one?
The InChIKey is TURHYZCRNTYZPG-JZFVEUGTSA-N. The full InChI is InChI=1S/C39H35F7O6/c40-32(36(41)38(42,43)39(44,45)46)30(47)21-31-33(48-22-26-13-5-1-6-14-26)34(49-23-27-15-7-2-8-16-27)35(50-24-28-17-9-3-10-18-28)37(52-31)51-25-29-19-11-4-12-20-29/h1-20,31,33-35,37H,21-25H2/b36-32+/t31-,33-,34+,35-,37-/m0/s1.
What are the key properties of (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one?
(E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one has a molecular weight of 732.69 g/mol, XLogP of 8.99, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4,5,5,6,6,6-heptafluoro-1-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]hex-3-en-2-one is sourced from PubChem (CID 134933072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).