[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate

C42H45N3O10 — CID 170219684

IUPAC[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate
SMILESCC1OC(OC2C(OC(=O)c3ccccc3)C(C)OC(OCN=[N+]=[N-])C2OC(=O)c2ccccc2)C(C)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H45N3O10/c1-27-34(48-24-30-16-8-4-9-17-30)35(49-25-31-18-10-5-11-19-31)28(2)51-41(27)55-37-36(53-39(46)32-20-12-6-13-21-32)29(3)52-42(50-26-44-45-43)38(37)54-40(47)33-22-14-7-15-23-33/h4-23,27-29,34-38,41-42H,24-26H2,1-3H3
InChIKeyAGRRNTGFJBMAPB-UHFFFAOYSA-N
MW751.83 g/mol
LogP7.40
Rot. Bonds15

About [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate

[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate (PubChem CID 170219684) has the molecular formula C42H45N3O10 and a molecular weight of 751.83 g/mol. Its IUPAC name is [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate
PubChem CID170219684
Molecular FormulaC42H45N3O10
Molecular Weight751.83 g/mol
Exact Mass751.31
IUPAC Name[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate
SMILESCC1OC(OC2C(OC(=O)c3ccccc3)C(C)OC(OCN=[N+]=[N-])C2OC(=O)c2ccccc2)C(C)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H45N3O10/c1-27-34(48-24-30-16-8-4-9-17-30)35(49-25-31-18-10-5-11-19-31)28(2)51-41(27)55-37-36(53-39(46)32-20-12-6-13-21-32)29(3)52-42(50-26-44-45-43)38(37)54-40(47)33-22-14-7-15-23-33/h4-23,27-29,34-38,41-42H,24-26H2,1-3H3
InChIKeyAGRRNTGFJBMAPB-UHFFFAOYSA-N
XLogP7.40
TPSA156.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.83
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 16658278
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 101091390
[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 14541692
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437

Frequently Asked Questions

What is the IUPAC name of [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate (CID 170219684) is [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate is CC1OC(OC2C(OC(=O)c3ccccc3)C(C)OC(OCN=[N+]=[N-])C2OC(=O)c2ccccc2)C(C)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate?
The InChIKey is AGRRNTGFJBMAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O10/c1-27-34(48-24-30-16-8-4-9-17-30)35(49-25-31-18-10-5-11-19-31)28(2)51-41(27)55-37-36(53-39(46)32-20-12-6-13-21-32)29(3)52-42(50-26-44-45-43)38(37)54-40(47)33-22-14-7-15-23-33/h4-23,27-29,34-38,41-42H,24-26H2,1-3H3.
What are the key properties of [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate?
[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate has a molecular weight of 751.83 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 170219684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).