[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate

C31H34O7 — CID 14312025

IUPAC[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
SMILESCC(=O)OC/C(=C\C(OCc1ccccc1)C(COCc1ccccc1)OC(C)=O)OCc1ccccc1
InChIInChI=1S/C31H34O7/c1-24(32)35-22-29(36-20-27-14-8-4-9-15-27)18-30(37-21-28-16-10-5-11-17-28)31(38-25(2)33)23-34-19-26-12-6-3-7-13-26/h3-18,30-31H,19-23H2,1-2H3/b29-18+
InChIKeyPATVFBPWOIVBOA-RDRPBHBLSA-N
MW518.61 g/mol
LogP5.38
Rot. Bonds15

About [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate

[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate (PubChem CID 14312025) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
PubChem CID14312025
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
SMILESCC(=O)OC/C(=C\C(OCc1ccccc1)C(COCc1ccccc1)OC(C)=O)OCc1ccccc1
InChIInChI=1S/C31H34O7/c1-24(32)35-22-29(36-20-27-14-8-4-9-15-27)18-30(37-21-28-16-10-5-11-17-28)31(38-25(2)33)23-34-19-26-12-6-3-7-13-26/h3-18,30-31H,19-23H2,1-2H3/b29-18+
InChIKeyPATVFBPWOIVBOA-RDRPBHBLSA-N
XLogP5.38
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
CID 154947729
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
benzyl acetate
CID 8785
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
CID 70649765

Frequently Asked Questions

What is the IUPAC name of [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate?
The IUPAC name of [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate (CID 14312025) is [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate.
What is the SMILES notation for [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate?
The canonical SMILES for [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate is CC(=O)OC/C(=C\C(OCc1ccccc1)C(COCc1ccccc1)OC(C)=O)OCc1ccccc1.
What is the InChIKey of [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate?
The InChIKey is PATVFBPWOIVBOA-RDRPBHBLSA-N. The full InChI is InChI=1S/C31H34O7/c1-24(32)35-22-29(36-20-27-14-8-4-9-15-27)18-30(37-21-28-16-10-5-11-17-28)31(38-25(2)33)23-34-19-26-12-6-3-7-13-26/h3-18,30-31H,19-23H2,1-2H3/b29-18+.
What are the key properties of [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate?
[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate has a molecular weight of 518.61 g/mol, XLogP of 5.38, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate is sourced from PubChem (CID 14312025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).