[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate

C27H33N3O8 — CID 151523595

IUPAC[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2[C@@H](C(CCCN=[N+]=[N-])OCc3ccccc3)O[C@@](O)(C(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H33N3O8/c1-18(31)27(33)26(37-19(2)32)25(36-17-21-11-13-22(34-3)14-12-21)24(38-27)23(10-7-15-29-30-28)35-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,23-26,33H,7,10,15-17H2,1-3H3/t23?,24-,25-,26-,27+/m1/s1
InChIKeyPUZAJLPFAXGOOJ-QAWYLDNLSA-N
MW527.57 g/mol
LogP3.86
Rot. Bonds14

About [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate (PubChem CID 151523595) has the molecular formula C27H33N3O8 and a molecular weight of 527.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate
PubChem CID151523595
Molecular FormulaC27H33N3O8
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2[C@@H](C(CCCN=[N+]=[N-])OCc3ccccc3)O[C@@](O)(C(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H33N3O8/c1-18(31)27(33)26(37-19(2)32)25(36-17-21-11-13-22(34-3)14-12-21)24(38-27)23(10-7-15-29-30-28)35-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,23-26,33H,7,10,15-17H2,1-3H3/t23?,24-,25-,26-,27+/m1/s1
InChIKeyPUZAJLPFAXGOOJ-QAWYLDNLSA-N
XLogP3.86
TPSA149.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(3aR,5R,6S)-5-[(1R)-4-azido-1-phenylmethoxybutyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 155647498
[(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
[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 101091390
(2S,3R,5S)-5-[(1R)-2-azido-1-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2,3-diol
CID 90970942
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59052652
[(2S,3R,4R,5R)-5-[(1R)-2-azido-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-trimethylsilane
CID 71482339
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane
CID 11192104
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate (CID 151523595) is [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate is COc1ccc(CO[C@@H]2[C@@H](C(CCCN=[N+]=[N-])OCc3ccccc3)O[C@@](O)(C(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate?
The InChIKey is PUZAJLPFAXGOOJ-QAWYLDNLSA-N. The full InChI is InChI=1S/C27H33N3O8/c1-18(31)27(33)26(37-19(2)32)25(36-17-21-11-13-22(34-3)14-12-21)24(38-27)23(10-7-15-29-30-28)35-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,23-26,33H,7,10,15-17H2,1-3H3/t23?,24-,25-,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate has a molecular weight of 527.57 g/mol, XLogP of 3.86, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate is sourced from PubChem (CID 151523595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).