[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate

C20H27N3O7 — CID 101091390

IUPAC[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)OC(OCCCN=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C20H27N3O7/c1-13-17(29-14(2)24)18(30-15(3)25)19(27-12-16-8-5-4-6-9-16)20(28-13)26-11-7-10-22-23-21/h4-6,8-9,13,17-20H,7,10-12H2,1-3H3/t13-,17+,18+,19-,20?/m0/s1
InChIKeyYVFVHPBQROMKKK-DPFUVYGKSA-N
MW421.45 g/mol
LogP2.90
Rot. Bonds10

About [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 101091390) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID101091390
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Name[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)OC(OCCCN=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C20H27N3O7/c1-13-17(29-14(2)24)18(30-15(3)25)19(27-12-16-8-5-4-6-9-16)20(28-13)26-11-7-10-22-23-21/h4-6,8-9,13,17-20H,7,10-12H2,1-3H3/t13-,17+,18+,19-,20?/m0/s1
InChIKeyYVFVHPBQROMKKK-DPFUVYGKSA-N
XLogP2.90
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126686286
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122394304
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate
CID 142651426
[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 10101534
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate (CID 101091390) is [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)OC(OCCCN=[N+]=[N-])[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is YVFVHPBQROMKKK-DPFUVYGKSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-13-17(29-14(2)24)18(30-15(3)25)19(27-12-16-8-5-4-6-9-16)20(28-13)26-11-7-10-22-23-21/h4-6,8-9,13,17-20H,7,10-12H2,1-3H3/t13-,17+,18+,19-,20?/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?
[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 421.45 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 101091390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).