(Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine

C26H33NO5 — CID 90692327

IUPAC(Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C\c2ccc(/C=C/c3cccc(C)c3)cc2)[C@@H]1OC
InChIInChI=1S/C26H33NO5/c1-6-30-24-23(28-4)19(3)31-26(25(24)29-5)32-27-17-22-14-11-20(12-15-22)10-13-21-9-7-8-18(2)16-21/h7-17,19,23-26H,6H2,1-5H3/b13-10+,27-17-/t19-,23-,24+,25+,26-/m0/s1
InChIKeyFRYJXGWAFKWIFW-NKBPDCDUSA-N
MW439.55 g/mol
LogP4.70
Rot. Bonds9

About (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine

(Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine (PubChem CID 90692327) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine.

Molecular Properties

Compound Name(Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine
PubChem CID90692327
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C\c2ccc(/C=C/c3cccc(C)c3)cc2)[C@@H]1OC
InChIInChI=1S/C26H33NO5/c1-6-30-24-23(28-4)19(3)31-26(25(24)29-5)32-27-17-22-14-11-20(12-15-22)10-13-21-9-7-8-18(2)16-21/h7-17,19,23-26H,6H2,1-5H3/b13-10+,27-17-/t19-,23-,24+,25+,26-/m0/s1
InChIKeyFRYJXGWAFKWIFW-NKBPDCDUSA-N
XLogP4.70
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine?
The IUPAC name of (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine (CID 90692327) is (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine.
What is the SMILES notation for (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine?
The canonical SMILES for (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C\c2ccc(/C=C/c3cccc(C)c3)cc2)[C@@H]1OC.
What is the InChIKey of (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine?
The InChIKey is FRYJXGWAFKWIFW-NKBPDCDUSA-N. The full InChI is InChI=1S/C26H33NO5/c1-6-30-24-23(28-4)19(3)31-26(25(24)29-5)32-27-17-22-14-11-20(12-15-22)10-13-21-9-7-8-18(2)16-21/h7-17,19,23-26H,6H2,1-5H3/b13-10+,27-17-/t19-,23-,24+,25+,26-/m0/s1.
What are the key properties of (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine?
(Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine has a molecular weight of 439.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methanimine is sourced from PubChem (CID 90692327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).