[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate

C26H30O7 — CID 160546023

IUPAC[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate
SMILESCC[C@@H]1[C@@H](CO)[C@@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C26H30O7/c1-2-21-22(16-28)24(33-23(21)13-14-27)15-20(32-26(30)19-11-7-4-8-12-19)17-31-25(29)18-9-5-3-6-10-18/h3-12,14,20-24,28H,2,13,15-17H2,1H3/t20?,21-,22-,23+,24-/m1/s1
InChIKeyGJICIUOWMCBCCB-NTHVSDAKSA-N
MW454.52 g/mol
LogP3.45
Rot. Bonds11

About [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate

[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate (PubChem CID 160546023) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate
PubChem CID160546023
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate
SMILESCC[C@@H]1[C@@H](CO)[C@@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C26H30O7/c1-2-21-22(16-28)24(33-23(21)13-14-27)15-20(32-26(30)19-11-7-4-8-12-19)17-31-25(29)18-9-5-3-6-10-18/h3-12,14,20-24,28H,2,13,15-17H2,1H3/t20?,21-,22-,23+,24-/m1/s1
InChIKeyGJICIUOWMCBCCB-NTHVSDAKSA-N
XLogP3.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 135242519
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide
CID 162118636
[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-oxoethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate
CID 178184720
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
CID 155210665
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 102221808
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate?
The IUPAC name of [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate (CID 160546023) is [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate?
The canonical SMILES for [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate is CC[C@@H]1[C@@H](CO)[C@@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@H]1CC=O.
What is the InChIKey of [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate?
The InChIKey is GJICIUOWMCBCCB-NTHVSDAKSA-N. The full InChI is InChI=1S/C26H30O7/c1-2-21-22(16-28)24(33-23(21)13-14-27)15-20(32-26(30)19-11-7-4-8-12-19)17-31-25(29)18-9-5-3-6-10-18/h3-12,14,20-24,28H,2,13,15-17H2,1H3/t20?,21-,22-,23+,24-/m1/s1.
What are the key properties of [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate?
[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate has a molecular weight of 454.52 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate is sourced from PubChem (CID 160546023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).