[(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C22H25N3O6 — CID 54613771

IUPAC[(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H25N3O6/c1-15(26)28-14-18-20(27)21(29-12-16-8-4-2-5-9-16)19(24-25-23)22(31-18)30-13-17-10-6-3-7-11-17/h2-11,18-22,27H,12-14H2,1H3/t18-,19-,20-,21-,22?/m1/s1
InChIKeyNCHOEVQXSWGBLD-HDKZTWHISA-N
MW427.46 g/mol
LogP3.12
Rot. Bonds9

About [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 54613771) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID54613771
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name[(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H25N3O6/c1-15(26)28-14-18-20(27)21(29-12-16-8-4-2-5-9-16)19(24-25-23)22(31-18)30-13-17-10-6-3-7-11-17/h2-11,18-22,27H,12-14H2,1H3/t18-,19-,20-,21-,22?/m1/s1
InChIKeyNCHOEVQXSWGBLD-HDKZTWHISA-N
XLogP3.12
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 54613771) is [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is NCHOEVQXSWGBLD-HDKZTWHISA-N. The full InChI is InChI=1S/C22H25N3O6/c1-15(26)28-14-18-20(27)21(29-12-16-8-4-2-5-9-16)19(24-25-23)22(31-18)30-13-17-10-6-3-7-11-17/h2-11,18-22,27H,12-14H2,1H3/t18-,19-,20-,21-,22?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 427.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-azido-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 54613771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).