[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate

C18H24N4O7 — CID 71133069

IUPAC[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
SMILESCOc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(NC(C)=O)C(OC(C)=O)[C@@H]2O)cc1
InChIInChI=1S/C18H24N4O7/c1-10(23)20-15-17(28-11(2)24)16(25)14(29-18(15)21-22-19)9-27-8-12-4-6-13(26-3)7-5-12/h4-7,14-18,25H,8-9H2,1-3H3,(H,20,23)/t14?,15?,16-,17?,18-/m1/s1
InChIKeyRMYCSKGRALKCIO-BLEJJTAASA-N
MW408.41 g/mol
LogP1.04
Rot. Bonds8

About [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate

[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate (PubChem CID 71133069) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
PubChem CID71133069
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
SMILESCOc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(NC(C)=O)C(OC(C)=O)[C@@H]2O)cc1
InChIInChI=1S/C18H24N4O7/c1-10(23)20-15-17(28-11(2)24)16(25)14(29-18(15)21-22-19)9-27-8-12-4-6-13(26-3)7-5-12/h4-7,14-18,25H,8-9H2,1-3H3,(H,20,23)/t14?,15?,16-,17?,18-/m1/s1
InChIKeyRMYCSKGRALKCIO-BLEJJTAASA-N
XLogP1.04
TPSA152.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

tert-butyl 2-[(3S,4R,6R)-5-acetamido-4-acetyloxy-6-azido-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]oxyacetate
CID 89084278
[(2R,4S,5S)-3-acetamido-5-ethoxy-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
CID 171122324
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 10872393
[(3R,4S)-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]-3-[[(3S,4S,6R)-3,4,5-triacetyloxy-6-azidooxane-2-carbonyl]amino]oxan-4-yl] acetate
CID 91203071
(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 71613692
(2R,3S,4S,5R)-4-azido-5,6-dimethoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 56632277
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 118040299
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
CID 91184934
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
CID 171123191
(3R,4S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4,6-trimethyloxane
CID 58183798
[(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 44518733

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate?
The IUPAC name of [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate (CID 71133069) is [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate?
The canonical SMILES for [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate is COc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(NC(C)=O)C(OC(C)=O)[C@@H]2O)cc1.
What is the InChIKey of [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate?
The InChIKey is RMYCSKGRALKCIO-BLEJJTAASA-N. The full InChI is InChI=1S/C18H24N4O7/c1-10(23)20-15-17(28-11(2)24)16(25)14(29-18(15)21-22-19)9-27-8-12-4-6-13(26-3)7-5-12/h4-7,14-18,25H,8-9H2,1-3H3,(H,20,23)/t14?,15?,16-,17?,18-/m1/s1.
What are the key properties of [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate?
[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate has a molecular weight of 408.41 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate is sourced from PubChem (CID 71133069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).