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

C36H30O10 — CID 11843318

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate
SMILESC=CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H30O10/c1-2-41-36-31(46-35(40)27-21-13-6-14-22-27)30(45-34(39)26-19-11-5-12-20-26)29(44-33(38)25-17-9-4-10-18-25)28(43-36)23-42-32(37)24-15-7-3-8-16-24/h2-22,28-31,36H,1,23H2/t28-,29-,30+,31+,36+/m1/s1
InChIKeyQRJQFYMWZWFCJG-LWBXHBOBSA-N
MW622.63 g/mol
LogP5.41
Rot. Bonds11

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

[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate (PubChem CID 11843318) has the molecular formula C36H30O10 and a molecular weight of 622.63 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate
PubChem CID11843318
Molecular FormulaC36H30O10
Molecular Weight622.63 g/mol
Exact Mass622.18
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate
SMILESC=CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H30O10/c1-2-41-36-31(46-35(40)27-21-13-6-14-22-27)30(45-34(39)26-19-11-5-12-20-26)29(44-33(38)25-17-9-4-10-18-25)28(43-36)23-42-32(37)24-15-7-3-8-16-24/h2-22,28-31,36H,1,23H2/t28-,29-,30+,31+,36+/m1/s1
InChIKeyQRJQFYMWZWFCJG-LWBXHBOBSA-N
XLogP5.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(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
[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 70899562
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 170356830
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 102533707

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate (CID 11843318) is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate is C=CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate?
The InChIKey is QRJQFYMWZWFCJG-LWBXHBOBSA-N. The full InChI is InChI=1S/C36H30O10/c1-2-41-36-31(46-35(40)27-21-13-6-14-22-27)30(45-34(39)26-19-11-5-12-20-26)29(44-33(38)25-17-9-4-10-18-25)28(43-36)23-42-32(37)24-15-7-3-8-16-24/h2-22,28-31,36H,1,23H2/t28-,29-,30+,31+,36+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate has a molecular weight of 622.63 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11843318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).