ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate

C36H38O11 — CID 102284017

IUPACethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C[C@@H](OCC)O1
InChIInChI=1S/C36H38O11/c1-3-41-29-21-26(20-27(44-29)36(40)42-4-2)30-32(47-35(39)25-18-12-7-13-19-25)31(46-34(38)24-16-10-6-11-17-24)28(45-30)22-43-33(37)23-14-8-5-9-15-23/h5-19,26-32H,3-4,20-22H2,1-2H3/t26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyHSJSJVOPACGLFN-NMXRQYBSSA-N
MW646.69 g/mol
LogP4.78
Rot. Bonds12

About ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate

ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate (PubChem CID 102284017) has the molecular formula C36H38O11 and a molecular weight of 646.69 g/mol. Its IUPAC name is ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate
PubChem CID102284017
Molecular FormulaC36H38O11
Molecular Weight646.69 g/mol
Exact Mass646.24
IUPAC Nameethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C[C@@H](OCC)O1
InChIInChI=1S/C36H38O11/c1-3-41-29-21-26(20-27(44-29)36(40)42-4-2)30-32(47-35(39)25-18-12-7-13-19-25)31(46-34(38)24-16-10-6-11-17-24)28(45-30)22-43-33(37)23-14-8-5-9-15-23/h5-19,26-32H,3-4,20-22H2,1-2H3/t26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyHSJSJVOPACGLFN-NMXRQYBSSA-N
XLogP4.78
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[(2R,5S)-3,4-dibenzoyloxy-5-(5-ethyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methyl benzoate
CID 149419557

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate?
The IUPAC name of ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate (CID 102284017) is ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate is CCOC(=O)[C@@H]1C[C@H]([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C[C@@H](OCC)O1.
What is the InChIKey of ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate?
The InChIKey is HSJSJVOPACGLFN-NMXRQYBSSA-N. The full InChI is InChI=1S/C36H38O11/c1-3-41-29-21-26(20-27(44-29)36(40)42-4-2)30-32(47-35(39)25-18-12-7-13-19-25)31(46-34(38)24-16-10-6-11-17-24)28(45-30)22-43-33(37)23-14-8-5-9-15-23/h5-19,26-32H,3-4,20-22H2,1-2H3/t26-,27-,28+,29-,30-,31+,32-/m0/s1.
What are the key properties of ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate?
ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate has a molecular weight of 646.69 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate is sourced from PubChem (CID 102284017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).