(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate

C66H52O18 — CID 11979358

IUPAC(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
SMILESO=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C33H26O9/c2*34-29(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/h2*1-20,26-28,33H,21H2
InChIKeyPJHGFKHHTSCENB-UHFFFAOYSA-N
MW1133.12 g/mol
LogP9.75
Rot. Bonds18

About (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate

(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate (PubChem CID 11979358) has the molecular formula C66H52O18 and a molecular weight of 1133.12 g/mol. Its IUPAC name is (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
PubChem CID11979358
Molecular FormulaC66H52O18
Molecular Weight1133.12 g/mol
Exact Mass1132.32
IUPAC Name(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
SMILESO=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C33H26O9/c2*34-29(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/h2*1-20,26-28,33H,21H2
InChIKeyPJHGFKHHTSCENB-UHFFFAOYSA-N
XLogP9.75
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.12
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(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 (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate?
The IUPAC name of (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate (CID 11979358) is (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate?
The canonical SMILES for (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate is O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate?
The InChIKey is PJHGFKHHTSCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H26O9/c2*34-29(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/h2*1-20,26-28,33H,21H2.
What are the key properties of (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate?
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate has a molecular weight of 1133.12 g/mol, XLogP of 9.75, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate is sourced from PubChem (CID 11979358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).