[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate

C15H18N2O8 — CID 7564742

IUPAC[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18N2O8/c1-8(18)22-5-11-12(23-9(2)19)15(6-16,7-17)13(24-10(3)20)14(21-4)25-11/h11-14H,5H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyKLEUJFZFOTXPJK-REWJHTLYSA-N
MW354.32 g/mol
LogP-0.18
Rot. Bonds5

About [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate

[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 7564742) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate
PubChem CID7564742
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18N2O8/c1-8(18)22-5-11-12(23-9(2)19)15(6-16,7-17)13(24-10(3)20)14(21-4)25-11/h11-14H,5H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyKLEUJFZFOTXPJK-REWJHTLYSA-N
XLogP-0.18
TPSA144.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-methoxy-4-prop-2-enyloxan-2-yl]methyl acetate
CID 10871649
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate (CID 7564742) is [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is KLEUJFZFOTXPJK-REWJHTLYSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-8(18)22-5-11-12(23-9(2)19)15(6-16,7-17)13(24-10(3)20)14(21-4)25-11/h11-14H,5H2,1-4H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate?
[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 354.32 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 7564742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).