[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate

C40H35N3O7 — CID 4294802

IUPAC[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
SMILESCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=[N+]=[N-])C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C40H35N3O7/c1-46-39-36(50-38(45)29-19-9-3-10-20-29)35(49-37(44)28-17-7-2-8-18-28)34(42-43-41)33(48-39)27-47-40(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-26,33-36,39H,27H2,1H3
InChIKeyXSCBEOKIHHOARQ-UHFFFAOYSA-N
MW669.73 g/mol
LogP7.50
Rot. Bonds12

About [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate

[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate (PubChem CID 4294802) has the molecular formula C40H35N3O7 and a molecular weight of 669.73 g/mol. Its IUPAC name is [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
PubChem CID4294802
Molecular FormulaC40H35N3O7
Molecular Weight669.73 g/mol
Exact Mass669.25
IUPAC Name[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
SMILESCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=[N+]=[N-])C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C40H35N3O7/c1-46-39-36(50-38(45)29-19-9-3-10-20-29)35(49-37(44)28-17-7-2-8-18-28)34(42-43-41)33(48-39)27-47-40(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-26,33-36,39H,27H2,1H3
InChIKeyXSCBEOKIHHOARQ-UHFFFAOYSA-N
XLogP7.50
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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,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
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 178184680
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(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 [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate (CID 4294802) is [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate is COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=[N+]=[N-])C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
The InChIKey is XSCBEOKIHHOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O7/c1-46-39-36(50-38(45)29-19-9-3-10-20-29)35(49-37(44)28-17-7-2-8-18-28)34(42-43-41)33(48-39)27-47-40(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-26,33-36,39H,27H2,1H3.
What are the key properties of [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate has a molecular weight of 669.73 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 4294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).