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

C42H36O10 — CID 132991465

IUPAC[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@]1(OCCc2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H36O10/c43-38(31-18-8-2-9-19-31)47-29-42(48-27-26-30-16-6-1-7-17-30)37(52-41(46)34-24-14-5-15-25-34)36(51-40(45)33-22-12-4-13-23-33)35(28-49-42)50-39(44)32-20-10-3-11-21-32/h1-25,35-37H,26-29H2/t35-,36-,37+,42-/m1/s1
InChIKeyHGGQWIRNPAXTMK-XFDNUTRLSA-N
MW700.74 g/mol
LogP6.51
Rot. Bonds13

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

[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate (PubChem CID 132991465) has the molecular formula C42H36O10 and a molecular weight of 700.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate
PubChem CID132991465
Molecular FormulaC42H36O10
Molecular Weight700.74 g/mol
Exact Mass700.23
IUPAC Name[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@]1(OCCc2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H36O10/c43-38(31-18-8-2-9-19-31)47-29-42(48-27-26-30-16-6-1-7-17-30)37(52-41(46)34-24-14-5-15-25-34)36(51-40(45)33-22-12-4-13-23-33)35(28-49-42)50-39(44)32-20-10-3-11-21-32/h1-25,35-37H,26-29H2/t35-,36-,37+,42-/m1/s1
InChIKeyHGGQWIRNPAXTMK-XFDNUTRLSA-N
XLogP6.51
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
[(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate
CID 102035211
[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
CID 18632083
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 88591087
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate (CID 132991465) is [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate is O=C(OC[C@@]1(OCCc2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is HGGQWIRNPAXTMK-XFDNUTRLSA-N. The full InChI is InChI=1S/C42H36O10/c43-38(31-18-8-2-9-19-31)47-29-42(48-27-26-30-16-6-1-7-17-30)37(52-41(46)34-24-14-5-15-25-34)36(51-40(45)33-22-12-4-13-23-33)35(28-49-42)50-39(44)32-20-10-3-11-21-32/h1-25,35-37H,26-29H2/t35-,36-,37+,42-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 700.74 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 132991465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).