[4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate

C16H27NO8 — CID 142000680

IUPAC[4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate
SMILESCNOC/C=C\COC1CC(OC(C)=O)C(OC)C(COC(C)=O)O1
InChIInChI=1S/C16H27NO8/c1-11(18)22-10-14-16(20-4)13(24-12(2)19)9-15(25-14)21-7-5-6-8-23-17-3/h5-6,13-17H,7-10H2,1-4H3/b6-5-
InChIKeyTZWNZYOVXOSIEN-WAYWQWQTSA-N
MW361.39 g/mol
LogP0.34
Rot. Bonds10

About [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate

[4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 142000680) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate
PubChem CID142000680
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name[4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate
SMILESCNOC/C=C\COC1CC(OC(C)=O)C(OC)C(COC(C)=O)O1
InChIInChI=1S/C16H27NO8/c1-11(18)22-10-14-16(20-4)13(24-12(2)19)9-15(25-14)21-7-5-6-8-23-17-3/h5-6,13-17H,7-10H2,1-4H3/b6-5-
InChIKeyTZWNZYOVXOSIEN-WAYWQWQTSA-N
XLogP0.34
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 142000697
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
CID 146660242
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate (CID 142000680) is [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate is CNOC/C=C\COC1CC(OC(C)=O)C(OC)C(COC(C)=O)O1.
What is the InChIKey of [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is TZWNZYOVXOSIEN-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H27NO8/c1-11(18)22-10-14-16(20-4)13(24-12(2)19)9-15(25-14)21-7-5-6-8-23-17-3/h5-6,13-17H,7-10H2,1-4H3/b6-5-.
What are the key properties of [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate?
[4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 361.39 g/mol, XLogP of 0.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142000680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).