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

C47H40O9 — CID 14680757

IUPAC[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C47H40O9/c1-51-46-42(56-45(50)35-24-12-4-13-25-35)41(55-44(49)34-22-10-3-11-23-34)40(54-43(48)33-20-8-2-9-21-33)39(53-46)32-52-47(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-31,39-42,46H,32H2,1H3/t39-,40+,41+,42-,46+/m1/s1
InChIKeyVJVBHUDMUNAIQS-NGHBPPIGSA-N
MW748.83 g/mol
LogP8.04
Rot. Bonds13

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

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate (PubChem CID 14680757) has the molecular formula C47H40O9 and a molecular weight of 748.83 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
PubChem CID14680757
Molecular FormulaC47H40O9
Molecular Weight748.83 g/mol
Exact Mass748.27
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C47H40O9/c1-51-46-42(56-45(50)35-24-12-4-13-25-35)41(55-44(49)34-22-10-3-11-23-34)40(54-43(48)33-20-8-2-9-21-33)39(53-46)32-52-47(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-31,39-42,46H,32H2,1H3/t39-,40+,41+,42-,46+/m1/s1
InChIKeyVJVBHUDMUNAIQS-NGHBPPIGSA-N
XLogP8.04
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.83
LogP ≤ 58.04
H-Bond Donors ≤ 50
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

[(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)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
[(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 44631276
[(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
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 4294802
[(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,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate (CID 14680757) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate is CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
The InChIKey is VJVBHUDMUNAIQS-NGHBPPIGSA-N. The full InChI is InChI=1S/C47H40O9/c1-51-46-42(56-45(50)35-24-12-4-13-25-35)41(55-44(49)34-22-10-3-11-23-34)40(54-43(48)33-20-8-2-9-21-33)39(53-46)32-52-47(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-31,39-42,46H,32H2,1H3/t39-,40+,41+,42-,46+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate?
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate has a molecular weight of 748.83 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 14680757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).