2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C28H31F6NO6 — CID 46872169

IUPAC2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C28H31F6NO6/c1-5-39-23-22(37-3)17(2)40-25(24(23)38-4)41-35-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(36,27(29,30)31)28(32,33)34/h6-17,22-25,36H,5H2,1-4H3/b7-6+,35-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyASHJTUDQOMNRGO-UANDRJMESA-N
MW591.55 g/mol
LogP5.70
Rot. Bonds10

About 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 46872169) has the molecular formula C28H31F6NO6 and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID46872169
Molecular FormulaC28H31F6NO6
Molecular Weight591.55 g/mol
Exact Mass591.21
IUPAC Name2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C28H31F6NO6/c1-5-39-23-22(37-3)17(2)40-25(24(23)38-4)41-35-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(36,27(29,30)31)28(32,33)34/h6-17,22-25,36H,5H2,1-4H3/b7-6+,35-16+/t17-,22-,23+,24+,25-/m0/s1
InChIKeyASHJTUDQOMNRGO-UANDRJMESA-N
XLogP5.70
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 46872169) is 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)[C@@H]1OC.
What is the InChIKey of 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ASHJTUDQOMNRGO-UANDRJMESA-N. The full InChI is InChI=1S/C28H31F6NO6/c1-5-39-23-22(37-3)17(2)40-25(24(23)38-4)41-35-16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)26(36,27(29,30)31)28(32,33)34/h6-17,22-25,36H,5H2,1-4H3/b7-6+,35-16+/t17-,22-,23+,24+,25-/m0/s1.
What are the key properties of 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 591.55 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 46872169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).