[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate

C23H22O7 — CID 11538790

IUPAC[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate
SMILESCC(=O)OC[C@]1(COC(=O)c2ccccc2)O[C@H]1/C=C\COC(=O)c1ccccc1
InChIInChI=1S/C23H22O7/c1-17(24)28-15-23(16-29-22(26)19-11-6-3-7-12-19)20(30-23)13-8-14-27-21(25)18-9-4-2-5-10-18/h2-13,20H,14-16H2,1H3/b13-8-/t20-,23+/m0/s1
InChIKeyVLJXAFYYXGWQHV-FNHNZNEZSA-N
MW410.42 g/mol
LogP2.96
Rot. Bonds9

About [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate

[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate (PubChem CID 11538790) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate
PubChem CID11538790
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate
SMILESCC(=O)OC[C@]1(COC(=O)c2ccccc2)O[C@H]1/C=C\COC(=O)c1ccccc1
InChIInChI=1S/C23H22O7/c1-17(24)28-15-23(16-29-22(26)19-11-6-3-7-12-19)20(30-23)13-8-14-27-21(25)18-9-4-2-5-10-18/h2-13,20H,14-16H2,1H3/b13-8-/t20-,23+/m0/s1
InChIKeyVLJXAFYYXGWQHV-FNHNZNEZSA-N
XLogP2.96
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
[(E)-but-2-enyl] benzoate
CID 5352600
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
CID 16717100
[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 91433170
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate?
The IUPAC name of [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate (CID 11538790) is [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate.
What is the SMILES notation for [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate?
The canonical SMILES for [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate is CC(=O)OC[C@]1(COC(=O)c2ccccc2)O[C@H]1/C=C\COC(=O)c1ccccc1.
What is the InChIKey of [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate?
The InChIKey is VLJXAFYYXGWQHV-FNHNZNEZSA-N. The full InChI is InChI=1S/C23H22O7/c1-17(24)28-15-23(16-29-22(26)19-11-6-3-7-12-19)20(30-23)13-8-14-27-21(25)18-9-4-2-5-10-18/h2-13,20H,14-16H2,1H3/b13-8-/t20-,23+/m0/s1.
What are the key properties of [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate?
[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate has a molecular weight of 410.42 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate is sourced from PubChem (CID 11538790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).