[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate

C33H26O9 — CID 124525731

IUPAC[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26O9/c34-29(22-13-5-1-6-14-22)38-21-26-27(40-30(35)23-15-7-2-8-16-23)28(41-31(36)24-17-9-3-10-18-24)33(39-26)42-32(37)25-19-11-4-12-20-25/h1-20,26-28,33H,21H2/t26-,27+,28+,33+/m0/s1
InChIKeySVVKRZQAFRVDED-AMBSETBHSA-N
MW566.56 g/mol
LogP4.88
Rot. Bonds9

About [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate

[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 124525731) has the molecular formula C33H26O9 and a molecular weight of 566.56 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID124525731
Molecular FormulaC33H26O9
Molecular Weight566.56 g/mol
Exact Mass566.16
IUPAC Name[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26O9/c34-29(22-13-5-1-6-14-22)38-21-26-27(40-30(35)23-15-7-2-8-16-23)28(41-31(36)24-17-9-3-10-18-24)33(39-26)42-32(37)25-19-11-4-12-20-25/h1-20,26-28,33H,21H2/t26-,27+,28+,33+/m0/s1
InChIKeySVVKRZQAFRVDED-AMBSETBHSA-N
XLogP4.88
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(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,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate (CID 124525731) is [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is SVVKRZQAFRVDED-AMBSETBHSA-N. The full InChI is InChI=1S/C33H26O9/c34-29(22-13-5-1-6-14-22)38-21-26-27(40-30(35)23-15-7-2-8-16-23)28(41-31(36)24-17-9-3-10-18-24)33(39-26)42-32(37)25-19-11-4-12-20-25/h1-20,26-28,33H,21H2/t26-,27+,28+,33+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate?
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 566.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 124525731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).