[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate

C28H26O8 — CID 14094517

IUPAC[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O8/c1-18-22(34-25(29)19-12-6-3-7-13-19)23(35-26(30)20-14-8-4-9-15-20)24(28(32-2)33-18)36-27(31)21-16-10-5-11-17-21/h3-18,22-24,28H,1-2H3/t18-,22+,23+,24-,28+/m0/s1
InChIKeyQMEUMOLROUFAFX-VALFICDMSA-N
MW490.51 g/mol
LogP4.05
Rot. Bonds7

About [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate

[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 14094517) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
PubChem CID14094517
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O8/c1-18-22(34-25(29)19-12-6-3-7-13-19)23(35-26(30)20-14-8-4-9-15-20)24(28(32-2)33-18)36-27(31)21-16-10-5-11-17-21/h3-18,22-24,28H,1-2H3/t18-,22+,23+,24-,28+/m0/s1
InChIKeyQMEUMOLROUFAFX-VALFICDMSA-N
XLogP4.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate
CID 118018170

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate (CID 14094517) is [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate is CO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is QMEUMOLROUFAFX-VALFICDMSA-N. The full InChI is InChI=1S/C28H26O8/c1-18-22(34-25(29)19-12-6-3-7-13-19)23(35-26(30)20-14-8-4-9-15-20)24(28(32-2)33-18)36-27(31)21-16-10-5-11-17-21/h3-18,22-24,28H,1-2H3/t18-,22+,23+,24-,28+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate?
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 490.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 14094517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).