10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid

C22H38O8 — CID 158748790

IUPAC10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
SMILESCC(=O)OCC1OC(OCCCCCCCCCC(=O)O)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C22H38O8/c1-15-16(2)22(27-13-11-9-7-5-6-8-10-12-20(25)26)30-19(14-28-17(3)23)21(15)29-18(4)24/h15-16,19,21-22H,5-14H2,1-4H3,(H,25,26)
InChIKeyBITIUMVZKXGDTM-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.70
Rot. Bonds14

About 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid

10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid (PubChem CID 158748790) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid.

Molecular Properties

Compound Name10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
PubChem CID158748790
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
SMILESCC(=O)OCC1OC(OCCCCCCCCCC(=O)O)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C22H38O8/c1-15-16(2)22(27-13-11-9-7-5-6-8-10-12-20(25)26)30-19(14-28-17(3)23)21(15)29-18(4)24/h15-16,19,21-22H,5-14H2,1-4H3,(H,25,26)
InChIKeyBITIUMVZKXGDTM-UHFFFAOYSA-N
XLogP3.70
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.70
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

4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
CID 134167078
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,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
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate
CID 162200363
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338

Frequently Asked Questions

What is the IUPAC name of 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid?
The IUPAC name of 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid (CID 158748790) is 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid.
What is the SMILES notation for 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid?
The canonical SMILES for 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid is CC(=O)OCC1OC(OCCCCCCCCCC(=O)O)C(C)C(C)C1OC(C)=O.
What is the InChIKey of 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid?
The InChIKey is BITIUMVZKXGDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8/c1-15-16(2)22(27-13-11-9-7-5-6-8-10-12-20(25)26)30-19(14-28-17(3)23)21(15)29-18(4)24/h15-16,19,21-22H,5-14H2,1-4H3,(H,25,26).
What are the key properties of 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid?
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid has a molecular weight of 430.54 g/mol, XLogP of 3.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid is sourced from PubChem (CID 158748790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).