[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate

C39H36N2O6 — CID 91699872

IUPAC[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate
SMILESO=C(O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C39H36N2O6/c42-38(32-21-23-34(24-22-32)41-40-33-19-11-4-12-20-33)47-39-37(45-27-31-17-9-3-10-18-31)36(44-26-30-15-7-2-8-16-30)35(46-39)28-43-25-29-13-5-1-6-14-29/h1-24,35-37,39H,25-28H2/b41-40+/t35-,36-,37-,39+/m1/s1
InChIKeyCRGNNRBBHNCBCA-UPXPJRFPSA-N
MW628.73 g/mol
LogP8.37
Rot. Bonds14

About [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate

[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate (PubChem CID 91699872) has the molecular formula C39H36N2O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate
PubChem CID91699872
Molecular FormulaC39H36N2O6
Molecular Weight628.73 g/mol
Exact Mass628.26
IUPAC Name[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate
SMILESO=C(O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C39H36N2O6/c42-38(32-21-23-34(24-22-32)41-40-33-19-11-4-12-20-33)47-39-37(45-27-31-17-9-3-10-18-31)36(44-26-30-15-7-2-8-16-30)35(46-39)28-43-25-29-13-5-1-6-14-29/h1-24,35-37,39H,25-28H2/b41-40+/t35-,36-,37-,39+/m1/s1
InChIKeyCRGNNRBBHNCBCA-UPXPJRFPSA-N
XLogP8.37
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate
CID 11136192
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamate
CID 102396246
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate?
The IUPAC name of [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate (CID 91699872) is [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate?
The canonical SMILES for [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate is O=C(O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate?
The InChIKey is CRGNNRBBHNCBCA-UPXPJRFPSA-N. The full InChI is InChI=1S/C39H36N2O6/c42-38(32-21-23-34(24-22-32)41-40-33-19-11-4-12-20-33)47-39-37(45-27-31-17-9-3-10-18-31)36(44-26-30-15-7-2-8-16-30)35(46-39)28-43-25-29-13-5-1-6-14-29/h1-24,35-37,39H,25-28H2/b41-40+/t35-,36-,37-,39+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate?
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate has a molecular weight of 628.73 g/mol, XLogP of 8.37, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] 4-phenyldiazenylbenzoate is sourced from PubChem (CID 91699872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).