(E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal

C18H24O4 — CID 46928728

IUPAC(E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal
SMILESO=CC[C@@H](/C=C/COC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C18H24O4/c19-12-11-17(22-15-16-7-2-1-3-8-16)9-6-14-21-18-10-4-5-13-20-18/h1-3,6-9,12,17-18H,4-5,10-11,13-15H2/b9-6+/t17-,18?/m1/s1
InChIKeyWWEQTUBNDXKHSC-NLWSXAHNSA-N
MW304.39 g/mol
LogP3.26
Rot. Bonds9

About (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal

(E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal (PubChem CID 46928728) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal.

Molecular Properties

Compound Name(E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal
PubChem CID46928728
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal
SMILESO=CC[C@@H](/C=C/COC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C18H24O4/c19-12-11-17(22-15-16-7-2-1-3-8-16)9-6-14-21-18-10-4-5-13-20-18/h1-3,6-9,12,17-18H,4-5,10-11,13-15H2/b9-6+/t17-,18?/m1/s1
InChIKeyWWEQTUBNDXKHSC-NLWSXAHNSA-N
XLogP3.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(oxan-2-yloxy)-1-phenylbut-2-en-1-ol
CID 85204875
(Z)-4-(oxan-2-yloxy)-1-phenylbut-2-en-1-ol
CID 10610568
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
2-[(2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoxy]oxane
CID 14026777
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-[(2R)-3,3,3-trifluoro-2-(phenylmethoxymethyl)propoxy]oxane
CID 10495766
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]oxane
CID 174202600

Frequently Asked Questions

What is the IUPAC name of (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal?
The IUPAC name of (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal (CID 46928728) is (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal.
What is the SMILES notation for (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal?
The canonical SMILES for (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal is O=CC[C@@H](/C=C/COC1CCCCO1)OCc1ccccc1.
What is the InChIKey of (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal?
The InChIKey is WWEQTUBNDXKHSC-NLWSXAHNSA-N. The full InChI is InChI=1S/C18H24O4/c19-12-11-17(22-15-16-7-2-1-3-8-16)9-6-14-21-18-10-4-5-13-20-18/h1-3,6-9,12,17-18H,4-5,10-11,13-15H2/b9-6+/t17-,18?/m1/s1.
What are the key properties of (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal?
(E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal has a molecular weight of 304.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-6-(oxan-2-yloxy)-3-phenylmethoxyhex-4-enal is sourced from PubChem (CID 46928728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).