[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate

C14H22O7 — CID 142000686

IUPAC[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)CC(OC/C=C\CO)O1
InChIInChI=1S/C14H22O7/c1-10(16)19-9-13-7-12(20-11(2)17)8-14(21-13)18-6-4-3-5-15/h3-4,12-15H,5-9H2,1-2H3/b4-3-
InChIKeyCDTNOXXACJZJFD-ARJAWSKDSA-N
MW302.32 g/mol
LogP0.55
Rot. Bonds7

About [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate

[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 142000686) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
PubChem CID142000686
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)CC(OC/C=C\CO)O1
InChIInChI=1S/C14H22O7/c1-10(16)19-9-13-7-12(20-11(2)17)8-14(21-13)18-6-4-3-5-15/h3-4,12-15H,5-9H2,1-2H3/b4-3-
InChIKeyCDTNOXXACJZJFD-ARJAWSKDSA-N
XLogP0.55
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 142000697
CID 88574739
CID 88574739
[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 70846151
[(2R,4R,6R)-6-acetyloxy-4-(1-hydroxyethoxy)oxan-2-yl]methyl acetate
CID 143562159
[2-methoxy-6-(methoxymethyl)oxan-4-yl] acetate
CID 129275610
3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
CID 142342543
acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
CID 142342542
[4-acetyloxy-3-methoxy-6-[(Z)-4-(methylaminooxy)but-2-enoxy]oxan-2-yl]methyl acetate
CID 142000680
[2-(fluoromethyl)-6-propoxyoxan-4-yl] acetate
CID 166546051
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 11814637

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate (CID 142000686) is [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1CC(OC(C)=O)CC(OC/C=C\CO)O1.
What is the InChIKey of [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is CDTNOXXACJZJFD-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H22O7/c1-10(16)19-9-13-7-12(20-11(2)17)8-14(21-13)18-6-4-3-5-15/h3-4,12-15H,5-9H2,1-2H3/b4-3-.
What are the key properties of [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate?
[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 302.32 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142000686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).