[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate

C20H25N3O7 — CID 102245198

IUPAC[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(OC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C20H25N3O7/c1-4-10-26-18-16(12-27-13(2)24)30-20(29-14(3)25)17(22-23-21)19(18)28-11-15-8-6-5-7-9-15/h4-9,16-20H,1,10-12H2,2-3H3/t16-,17-,18-,19-,20?/m1/s1
InChIKeyJTPYVJSEKIEZQG-MGXUXCEGSA-N
MW419.43 g/mol
LogP2.67
Rot. Bonds10

About [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 102245198) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID102245198
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(OC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C20H25N3O7/c1-4-10-26-18-16(12-27-13(2)24)30-20(29-14(3)25)17(22-23-21)19(18)28-11-15-8-6-5-7-9-15/h4-9,16-20H,1,10-12H2,2-3H3/t16-,17-,18-,19-,20?/m1/s1
InChIKeyJTPYVJSEKIEZQG-MGXUXCEGSA-N
XLogP2.67
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
CID 102123959
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 86715435
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate
CID 10951852
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 11017025

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate (CID 102245198) is [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(OC(C)=O)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is JTPYVJSEKIEZQG-MGXUXCEGSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-4-10-26-18-16(12-27-13(2)24)30-20(29-14(3)25)17(22-23-21)19(18)28-11-15-8-6-5-7-9-15/h4-9,16-20H,1,10-12H2,2-3H3/t16-,17-,18-,19-,20?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 419.43 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102245198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).