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

C15H22O9 — CID 142342543

IUPAC3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
SMILESCC(=O)OCC(C(=O)O)C1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1
InChIInChI=1S/C15H22O9/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/h11-14H,4-7H2,1-3H3,(H,19,20)/t11-,12-,13?,14?/m0/s1
InChIKeyLMQZMVWOFZLQMS-FEPKRQSRSA-N
MW346.33 g/mol
LogP0.29
Rot. Bonds7

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

3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid (PubChem CID 142342543) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
PubChem CID142342543
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
SMILESCC(=O)OCC(C(=O)O)C1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1
InChIInChI=1S/C15H22O9/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/h11-14H,4-7H2,1-3H3,(H,19,20)/t11-,12-,13?,14?/m0/s1
InChIKeyLMQZMVWOFZLQMS-FEPKRQSRSA-N
XLogP0.29
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
CID 142342542
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 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
The IUPAC name of 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid (CID 142342543) is 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid.
What is the SMILES notation for 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
The canonical SMILES for 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid is CC(=O)OCC(C(=O)O)C1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1.
What is the InChIKey of 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
The InChIKey is LMQZMVWOFZLQMS-FEPKRQSRSA-N. The full InChI is InChI=1S/C15H22O9/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/h11-14H,4-7H2,1-3H3,(H,19,20)/t11-,12-,13?,14?/m0/s1.
What are the key properties of 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid?
3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid has a molecular weight of 346.33 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid is sourced from PubChem (CID 142342543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).