[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate

C23H24O8 — CID 16717100

IUPAC[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
SMILESCC(=O)OC[C@](O)(COC(=O)c1ccccc1)[C@H](O)/C=C\COC(=O)c1ccccc1
InChIInChI=1S/C23H24O8/c1-17(24)30-15-23(28,16-31-22(27)19-11-6-3-7-12-19)20(25)13-8-14-29-21(26)18-9-4-2-5-10-18/h2-13,20,25,28H,14-16H2,1H3/b13-8-/t20-,23+/m1/s1
InChIKeyOCQFOVJTJRPGIU-FFSPDELUSA-N
MW428.44 g/mol
LogP1.91
Rot. Bonds10

About [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate

[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate (PubChem CID 16717100) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
PubChem CID16717100
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
SMILESCC(=O)OC[C@](O)(COC(=O)c1ccccc1)[C@H](O)/C=C\COC(=O)c1ccccc1
InChIInChI=1S/C23H24O8/c1-17(24)30-15-23(28,16-31-22(27)19-11-6-3-7-12-19)20(25)13-8-14-29-21(26)18-9-4-2-5-10-18/h2-13,20,25,28H,14-16H2,1H3/b13-8-/t20-,23+/m1/s1
InChIKeyOCQFOVJTJRPGIU-FFSPDELUSA-N
XLogP1.91
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(E)-but-2-enyl] benzoate
CID 5352600
2,2,2-trihydroxyethyl benzoate
CID 150026963
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
CID 10088199

Frequently Asked Questions

What is the IUPAC name of [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate?
The IUPAC name of [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate (CID 16717100) is [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate.
What is the SMILES notation for [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate?
The canonical SMILES for [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate is CC(=O)OC[C@](O)(COC(=O)c1ccccc1)[C@H](O)/C=C\COC(=O)c1ccccc1.
What is the InChIKey of [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate?
The InChIKey is OCQFOVJTJRPGIU-FFSPDELUSA-N. The full InChI is InChI=1S/C23H24O8/c1-17(24)30-15-23(28,16-31-22(27)19-11-6-3-7-12-19)20(25)13-8-14-29-21(26)18-9-4-2-5-10-18/h2-13,20,25,28H,14-16H2,1H3/b13-8-/t20-,23+/m1/s1.
What are the key properties of [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate?
[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate has a molecular weight of 428.44 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate is sourced from PubChem (CID 16717100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).