5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol

C26H27N3O4S — CID 23115739

IUPAC5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILES[N-]=[N+]=NC1C(Sc2ccccc2)OC(COCc2ccccc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C26H27N3O4S/c27-29-28-23-25(32-17-20-12-6-2-7-13-20)24(30)22(18-31-16-19-10-4-1-5-11-19)33-26(23)34-21-14-8-3-9-15-21/h1-15,22-26,30H,16-18H2
InChIKeyIZWYBMSZWMSKHY-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.35
Rot. Bonds10

About 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol

5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 23115739) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID23115739
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILES[N-]=[N+]=NC1C(Sc2ccccc2)OC(COCc2ccccc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C26H27N3O4S/c27-29-28-23-25(32-17-20-12-6-2-7-13-20)24(30)22(18-31-16-19-10-4-1-5-11-19)33-26(23)34-21-14-8-3-9-15-21/h1-15,22-26,30H,16-18H2
InChIKeyIZWYBMSZWMSKHY-UHFFFAOYSA-N
XLogP5.35
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71484314
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637

Frequently Asked Questions

What is the IUPAC name of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol (CID 23115739) is 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol is [N-]=[N+]=NC1C(Sc2ccccc2)OC(COCc2ccccc2)C(O)C1OCc1ccccc1.
What is the InChIKey of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is IZWYBMSZWMSKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c27-29-28-23-25(32-17-20-12-6-2-7-13-20)24(30)22(18-31-16-19-10-4-1-5-11-19)33-26(23)34-21-14-8-3-9-15-21/h1-15,22-26,30H,16-18H2.
What are the key properties of 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol?
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 477.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 23115739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).