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

C45H36O8 — CID 141052027

IUPAC[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
SMILESO=C(OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H36O8/c46-41(32-19-7-1-8-20-32)51-39-38(31-49-45(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)50-44(53-43(48)34-23-11-3-12-24-34)40(39)52-42(47)33-21-9-2-10-22-33/h1-30,38-40,44H,31H2/t38-,39+,40+,44?/m1/s1
InChIKeyNZNMNIOPLFYTHZ-YLZPQUFTSA-N
MW704.78 g/mol
LogP8.03
Rot. Bonds12

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

[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate (PubChem CID 141052027) has the molecular formula C45H36O8 and a molecular weight of 704.78 g/mol. Its IUPAC name is [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
PubChem CID141052027
Molecular FormulaC45H36O8
Molecular Weight704.78 g/mol
Exact Mass704.24
IUPAC Name[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
SMILESO=C(OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H36O8/c46-41(32-19-7-1-8-20-32)51-39-38(31-49-45(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)50-44(53-43(48)34-23-11-3-12-24-34)40(39)52-42(47)33-21-9-2-10-22-33/h1-30,38-40,44H,31H2/t38-,39+,40+,44?/m1/s1
InChIKeyNZNMNIOPLFYTHZ-YLZPQUFTSA-N
XLogP8.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(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
[(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
[(2R,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 101007774
[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 171124517
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11331964
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate (CID 141052027) is [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate is O=C(OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate?
The InChIKey is NZNMNIOPLFYTHZ-YLZPQUFTSA-N. The full InChI is InChI=1S/C45H36O8/c46-41(32-19-7-1-8-20-32)51-39-38(31-49-45(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)50-44(53-43(48)34-23-11-3-12-24-34)40(39)52-42(47)33-21-9-2-10-22-33/h1-30,38-40,44H,31H2/t38-,39+,40+,44?/m1/s1.
What are the key properties of [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate?
[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate has a molecular weight of 704.78 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 141052027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).