(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C53H53N3O9S — CID 11170513

IUPAC(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILES[N-]=[N+]=N[C@H]1[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
InChIInChI=1S/C53H53N3O9S/c54-56-55-45-48(47-44(63-53(45)66-42-29-17-6-18-30-42)36-61-51(64-47)41-27-15-5-16-28-41)65-52-50(60-34-40-25-13-4-14-26-40)49(59-33-39-23-11-3-12-24-39)46(58-32-38-21-9-2-10-22-38)43(62-52)35-57-31-37-19-7-1-8-20-37/h1-30,43-53H,31-36H2/t43-,44-,45+,46+,47-,48-,49+,50-,51-,52-,53-/m1/s1
InChIKeyIRUOXUZAWQQFKH-HERDNGKOSA-N
MW908.09 g/mol
LogP10.38
Rot. Bonds19

About (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 11170513) has the molecular formula C53H53N3O9S and a molecular weight of 908.09 g/mol. Its IUPAC name is (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID11170513
Molecular FormulaC53H53N3O9S
Molecular Weight908.09 g/mol
Exact Mass907.35
IUPAC Name(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILES[N-]=[N+]=N[C@H]1[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
InChIInChI=1S/C53H53N3O9S/c54-56-55-45-48(47-44(63-53(45)66-42-29-17-6-18-30-42)36-61-51(64-47)41-27-15-5-16-28-41)65-52-50(60-34-40-25-13-4-14-26-40)49(59-33-39-23-11-3-12-24-39)46(58-32-38-21-9-2-10-22-38)43(62-52)35-57-31-37-19-7-1-8-20-37/h1-30,43-53H,31-36H2/t43-,44-,45+,46+,47-,48-,49+,50-,51-,52-,53-/m1/s1
InChIKeyIRUOXUZAWQQFKH-HERDNGKOSA-N
XLogP10.38
TPSA131.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.09
LogP ≤ 510.38
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'}

Analyze (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 11170513) is (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is [N-]=[N+]=N[C@H]1[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1.
What is the InChIKey of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is IRUOXUZAWQQFKH-HERDNGKOSA-N. The full InChI is InChI=1S/C53H53N3O9S/c54-56-55-45-48(47-44(63-53(45)66-42-29-17-6-18-30-42)36-61-51(64-47)41-27-15-5-16-28-41)65-52-50(60-34-40-25-13-4-14-26-40)49(59-33-39-23-11-3-12-24-39)46(58-32-38-21-9-2-10-22-38)43(62-52)35-57-31-37-19-7-1-8-20-37/h1-30,43-53H,31-36H2/t43-,44-,45+,46+,47-,48-,49+,50-,51-,52-,53-/m1/s1.
What are the key properties of (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 908.09 g/mol, XLogP of 10.38, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 11170513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).