4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid

C16H26O8 — CID 134167078

IUPAC4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
SMILESCC(=O)OCC1OC(OCCCC(=O)O)C(C)C(OC(C)=O)C1C
InChIInChI=1S/C16H26O8/c1-9-13(8-22-11(3)17)24-16(21-7-5-6-14(19)20)10(2)15(9)23-12(4)18/h9-10,13,15-16H,5-8H2,1-4H3,(H,19,20)
InChIKeyNDPUMRDJUKLHPU-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.36
Rot. Bonds8

About 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid

4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid (PubChem CID 134167078) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
PubChem CID134167078
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
SMILESCC(=O)OCC1OC(OCCCC(=O)O)C(C)C(OC(C)=O)C1C
InChIInChI=1S/C16H26O8/c1-9-13(8-22-11(3)17)24-16(21-7-5-6-14(19)20)10(2)15(9)23-12(4)18/h9-10,13,15-16H,5-8H2,1-4H3,(H,19,20)
InChIKeyNDPUMRDJUKLHPU-UHFFFAOYSA-N
XLogP1.36
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
[4-acetyloxy-6-(2-aminoethoxy)-3,5-dimethyloxan-2-yl]methyl acetate
CID 134167079
4-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 70899360
4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 91867562
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
CID 160740893
4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 12010371
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
CID 167543539
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid?
The IUPAC name of 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid (CID 134167078) is 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid is CC(=O)OCC1OC(OCCCC(=O)O)C(C)C(OC(C)=O)C1C.
What is the InChIKey of 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid?
The InChIKey is NDPUMRDJUKLHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-9-13(8-22-11(3)17)24-16(21-7-5-6-14(19)20)10(2)15(9)23-12(4)18/h9-10,13,15-16H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid?
4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 134167078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).