[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate

C27H24O8 — CID 136768618

IUPAC[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate
SMILES[2H][C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1O
InChIInChI=1S/C27H24O8/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24,28H,16-17H2/t21-,22+,23-,24-/m0/s1/i16D/t16-,21+,22-,23+,24+/m1
InChIKeyGBWNKNJADGTAPE-BAPPPWAWSA-N
MW477.49 g/mol
LogP3.40
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 136768618) has the molecular formula C27H24O8 and a molecular weight of 477.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate
PubChem CID136768618
Molecular FormulaC27H24O8
Molecular Weight477.49 g/mol
Exact Mass477.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate
SMILES[2H][C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1O
InChIInChI=1S/C27H24O8/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24,28H,16-17H2/t21-,22+,23-,24-/m0/s1/i16D/t16-,21+,22-,23+,24+/m1
InChIKeyGBWNKNJADGTAPE-BAPPPWAWSA-N
XLogP3.40
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
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

[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate (CID 136768618) is [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate is [2H][C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is GBWNKNJADGTAPE-BAPPPWAWSA-N. The full InChI is InChI=1S/C27H24O8/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24,28H,16-17H2/t21-,22+,23-,24-/m0/s1/i16D/t16-,21+,22-,23+,24+/m1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 477.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 136768618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).