[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

C27H24O8 — CID 141094004

IUPAC[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILES[2H]C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8/c1-27(35-25(31)20-15-9-4-10-16-20)22(33-23(29)18-11-5-2-6-12-18)21(17-28)32-26(27)34-24(30)19-13-7-3-8-14-19/h2-16,21-22,26,28H,17H2,1H3/t21-,22-,26?,27-/m1/s1/i1D
InChIKeySYZPYNUCXDHOCF-GKUAOWLESA-N
MW477.49 g/mol
LogP3.40
Rot. Bonds8

About [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 141094004) has the molecular formula C27H24O8 and a molecular weight of 477.49 g/mol. Its IUPAC name is [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID141094004
Molecular FormulaC27H24O8
Molecular Weight477.49 g/mol
Exact Mass477.15
IUPAC Name[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILES[2H]C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8/c1-27(35-25(31)20-15-9-4-10-16-20)22(33-23(29)18-11-5-2-6-12-18)21(17-28)32-26(27)34-24(30)19-13-7-3-8-14-19/h2-16,21-22,26,28H,17H2,1H3/t21-,22-,26?,27-/m1/s1/i1D
InChIKeySYZPYNUCXDHOCF-GKUAOWLESA-N
XLogP3.40
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
CID 90246566
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
CID 58341408
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 141094004) is [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is [2H]C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CO)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is SYZPYNUCXDHOCF-GKUAOWLESA-N. The full InChI is InChI=1S/C27H24O8/c1-27(35-25(31)20-15-9-4-10-16-20)22(33-23(29)18-11-5-2-6-12-18)21(17-28)32-26(27)34-24(30)19-13-7-3-8-14-19/h2-16,21-22,26,28H,17H2,1H3/t21-,22-,26?,27-/m1/s1/i1D.
What are the key properties of [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 477.49 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 141094004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).