[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate

C37H34O10 — CID 70899562

IUPAC[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
SMILESCC(C)O[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C37H34O10/c1-24(2)43-37-32(47-36(41)28-21-13-6-14-22-28)31(46-35(40)27-19-11-5-12-20-27)30(45-34(39)26-17-9-4-10-18-26)29(44-37)23-42-33(38)25-15-7-3-8-16-25/h3-22,24,29-32,37H,23H2,1-2H3/t29?,30-,31-,32?,37+/m1/s1
InChIKeyVCPLLWDMHBCMIW-AYOIRMRJSA-N
MW638.67 g/mol
LogP5.67
Rot. Bonds11

About [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate

[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate (PubChem CID 70899562) has the molecular formula C37H34O10 and a molecular weight of 638.67 g/mol. Its IUPAC name is [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
PubChem CID70899562
Molecular FormulaC37H34O10
Molecular Weight638.67 g/mol
Exact Mass638.22
IUPAC Name[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
SMILESCC(C)O[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C37H34O10/c1-24(2)43-37-32(47-36(41)28-21-13-6-14-22-28)31(46-35(40)27-19-11-5-12-20-27)30(45-34(39)26-17-9-4-10-18-26)29(44-37)23-42-33(38)25-15-7-3-8-16-25/h3-22,24,29-32,37H,23H2,1-2H3/t29?,30-,31-,32?,37+/m1/s1
InChIKeyVCPLLWDMHBCMIW-AYOIRMRJSA-N
XLogP5.67
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 102533707
[(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,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate
CID 166508451
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(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
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate (CID 70899562) is [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate is CC(C)O[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate?
The InChIKey is VCPLLWDMHBCMIW-AYOIRMRJSA-N. The full InChI is InChI=1S/C37H34O10/c1-24(2)43-37-32(47-36(41)28-21-13-6-14-22-28)31(46-35(40)27-19-11-5-12-20-27)30(45-34(39)26-17-9-4-10-18-26)29(44-37)23-42-33(38)25-15-7-3-8-16-25/h3-22,24,29-32,37H,23H2,1-2H3/t29?,30-,31-,32?,37+/m1/s1.
What are the key properties of [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate?
[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate has a molecular weight of 638.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 70899562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).