[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate

C27H29N3O9 — CID 56837473

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Cc2cc(-c3ccccc3)c(C#N)c(N)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H29N3O9/c1-14(31)35-13-23-25(37-16(3)33)26(38-17(4)34)24(36-15(2)32)22(39-23)11-19-10-20(18-8-6-5-7-9-18)21(12-28)27(29)30-19/h5-10,22-26H,11,13H2,1-4H3,(H2,29,30)/t22-,23+,24-,25+,26+/m0/s1
InChIKeyRUMYRCWYYYCZLA-NQUGZWMISA-N
MW539.54 g/mol
LogP1.87
Rot. Bonds8

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate (PubChem CID 56837473) has the molecular formula C27H29N3O9 and a molecular weight of 539.54 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate
PubChem CID56837473
Molecular FormulaC27H29N3O9
Molecular Weight539.54 g/mol
Exact Mass539.19
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Cc2cc(-c3ccccc3)c(C#N)c(N)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H29N3O9/c1-14(31)35-13-23-25(37-16(3)33)26(38-17(4)34)24(36-15(2)32)22(39-23)11-19-10-20(18-8-6-5-7-9-18)21(12-28)27(29)30-19/h5-10,22-26H,11,13H2,1-4H3,(H2,29,30)/t22-,23+,24-,25+,26+/m0/s1
InChIKeyRUMYRCWYYYCZLA-NQUGZWMISA-N
XLogP1.87
TPSA177.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate
CID 53473353
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
CID 139235567
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate (CID 56837473) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Cc2cc(-c3ccccc3)c(C#N)c(N)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate?
The InChIKey is RUMYRCWYYYCZLA-NQUGZWMISA-N. The full InChI is InChI=1S/C27H29N3O9/c1-14(31)35-13-23-25(37-16(3)33)26(38-17(4)34)24(36-15(2)32)22(39-23)11-19-10-20(18-8-6-5-7-9-18)21(12-28)27(29)30-19/h5-10,22-26H,11,13H2,1-4H3,(H2,29,30)/t22-,23+,24-,25+,26+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate has a molecular weight of 539.54 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 56837473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).