[(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate

C14H19NO8 — CID 10042194

IUPAC[(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(C#N)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H19NO8/c1-8(16)20-6-12-13(22-10(3)18)11(21-9(2)17)5-14(7-15,19-4)23-12/h11-13H,5-6H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyBKNWTMHFOWKMQH-MQYQWHSLSA-N
MW329.31 g/mol
LogP0.07
Rot. Bonds5

About [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 10042194) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate
PubChem CID10042194
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(C#N)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H19NO8/c1-8(16)20-6-12-13(22-10(3)18)11(21-9(2)17)5-14(7-15,19-4)23-12/h11-13H,5-6H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyBKNWTMHFOWKMQH-MQYQWHSLSA-N
XLogP0.07
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate
CID 54355862
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168951492

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate (CID 10042194) is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate is CO[C@@]1(C#N)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is BKNWTMHFOWKMQH-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H19NO8/c1-8(16)20-6-12-13(22-10(3)18)11(21-9(2)17)5-14(7-15,19-4)23-12/h11-13H,5-6H2,1-4H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 329.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10042194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).