[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate

C46H38O9 — CID 171124517

IUPAC[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(O)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H38O9/c47-42(32-19-7-1-8-20-32)53-39-38(31-51-46(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)52-45(50)41(55-44(49)34-23-11-3-12-24-34)40(39)54-43(48)33-21-9-2-10-22-33/h1-30,38-41,45,50H,31H2/t38-,39+,40-,41+,45?/m0/s1
InChIKeyQXWAVJWYFQQUNG-ADNYBGGJSA-N
MW734.80 g/mol
LogP7.39
Rot. Bonds12

About [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate

[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate (PubChem CID 171124517) has the molecular formula C46H38O9 and a molecular weight of 734.80 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
PubChem CID171124517
Molecular FormulaC46H38O9
Molecular Weight734.80 g/mol
Exact Mass734.25
IUPAC Name[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(O)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H38O9/c47-42(32-19-7-1-8-20-32)53-39-38(31-51-46(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)52-45(50)41(55-44(49)34-23-11-3-12-24-34)40(39)54-43(48)33-21-9-2-10-22-33/h1-30,38-41,45,50H,31H2/t38-,39+,40-,41+,45?/m0/s1
InChIKeyQXWAVJWYFQQUNG-ADNYBGGJSA-N
XLogP7.39
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 101007774
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 171127039
[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(3R,4R,5S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 45050711
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 10941667
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 14680757
[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate
CID 171124699
[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
CID 146628802
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 101133692

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate (CID 171124517) is [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate is O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(O)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
The InChIKey is QXWAVJWYFQQUNG-ADNYBGGJSA-N. The full InChI is InChI=1S/C46H38O9/c47-42(32-19-7-1-8-20-32)53-39-38(31-51-46(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)52-45(50)41(55-44(49)34-23-11-3-12-24-34)40(39)54-43(48)33-21-9-2-10-22-33/h1-30,38-41,45,50H,31H2/t38-,39+,40-,41+,45?/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate has a molecular weight of 734.80 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 171124517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).