acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid

C17H26O11 — CID 142342542

IUPACacetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
SMILESCC(=O)O.CC(=O)OCC(C(=O)O)C1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1
InChIInChI=1S/C15H22O9.C2H4O2/c1-8(16)21-6-12-4-11(23-10(3)18)5-14(24-12)13(15(19)20)7-22-9(2)17;1-2(3)4/h11-14H,4-7H2,1-3H3,(H,19,20);1H3,(H,3,4)/t11-,12-,13?,14?;/m0./s1
InChIKeyLDXXJCYHOSMQGA-XDYPBQQNSA-N
MW406.38 g/mol
LogP0.38
Rot. Bonds7

About acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid

acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid (PubChem CID 142342542) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Nameacetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
PubChem CID142342542
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Nameacetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
SMILESCC(=O)O.CC(=O)OCC(C(=O)O)C1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1
InChIInChI=1S/C15H22O9.C2H4O2/c1-8(16)21-6-12-4-11(23-10(3)18)5-14(24-12)13(15(19)20)7-22-9(2)17;1-2(3)4/h11-14H,4-7H2,1-3H3,(H,19,20);1H3,(H,3,4)/t11-,12-,13?,14?;/m0./s1
InChIKeyLDXXJCYHOSMQGA-XDYPBQQNSA-N
XLogP0.38
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
CID 142342543
CID 88574739
CID 88574739
[(2R,4R,6R)-6-acetyloxy-4-(1-hydroxyethoxy)oxan-2-yl]methyl acetate
CID 143562159
[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 142000686
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
[2-methoxy-6-(methoxymethyl)oxan-4-yl] acetate
CID 129275610
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid
CID 167512910
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 57268816

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
The IUPAC name of acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid (CID 142342542) is acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid.
What is the SMILES notation for acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
The canonical SMILES for acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid is CC(=O)O.CC(=O)OCC(C(=O)O)C1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1.
What is the InChIKey of acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
The InChIKey is LDXXJCYHOSMQGA-XDYPBQQNSA-N. The full InChI is InChI=1S/C15H22O9.C2H4O2/c1-8(16)21-6-12-4-11(23-10(3)18)5-14(24-12)13(15(19)20)7-22-9(2)17;1-2(3)4/h11-14H,4-7H2,1-3H3,(H,19,20);1H3,(H,3,4)/t11-,12-,13?,14?;/m0./s1.
What are the key properties of acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid has a molecular weight of 406.38 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid is sourced from PubChem (CID 142342542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).