[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate

C15H23NO9 — CID 163210243

IUPAC[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
SMILESCO[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H](OC)C(O)C#N
InChIInChI=1S/C15H23NO9/c1-8(17)23-7-12(24-9(2)18)14(25-10(3)19)15(22-5)13(21-4)11(20)6-16/h11-15,20H,7H2,1-5H3/t11?,12-,13+,14-,15-/m1/s1
InChIKeyZXHLRSOCXIWSLA-ARQSVGKCSA-N
MW361.35 g/mol
LogP-0.67
Rot. Bonds10

About [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate

[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate (PubChem CID 163210243) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
PubChem CID163210243
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
SMILESCO[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H](OC)C(O)C#N
InChIInChI=1S/C15H23NO9/c1-8(17)23-7-12(24-9(2)18)14(25-10(3)19)15(22-5)13(21-4)11(20)6-16/h11-15,20H,7H2,1-5H3/t11?,12-,13+,14-,15-/m1/s1
InChIKeyZXHLRSOCXIWSLA-ARQSVGKCSA-N
XLogP-0.67
TPSA141.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
CID 175460303
[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate
CID 146410232
[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate
CID 91751771
[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
CID 15608108
[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate
CID 163075539
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate (CID 163210243) is [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate is CO[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H](OC)C(O)C#N.
What is the InChIKey of [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate?
The InChIKey is ZXHLRSOCXIWSLA-ARQSVGKCSA-N. The full InChI is InChI=1S/C15H23NO9/c1-8(17)23-7-12(24-9(2)18)14(25-10(3)19)15(22-5)13(21-4)11(20)6-16/h11-15,20H,7H2,1-5H3/t11?,12-,13+,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate?
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate has a molecular weight of 361.35 g/mol, XLogP of -0.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate is sourced from PubChem (CID 163210243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).