[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate

C26H50O12 — CID 23843944

IUPAC[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate
SMILESCCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C26H50O12/c1-3-5-7-9-17(28)11-18(29)14-24(34)38-20(10-8-6-4-2)12-19(30)13-23(33)37-16-22(32)26(36)25(35)21(31)15-27/h17-22,25-32,35-36H,3-16H2,1-2H3
InChIKeyJPGYRFJJNVYGPI-UHFFFAOYSA-N
MW554.67 g/mol
LogP-0.32
Rot. Bonds23

About [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate

[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate (PubChem CID 23843944) has the molecular formula C26H50O12 and a molecular weight of 554.67 g/mol. Its IUPAC name is [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate.

Molecular Properties

Compound Name[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate
PubChem CID23843944
Molecular FormulaC26H50O12
Molecular Weight554.67 g/mol
Exact Mass554.33
IUPAC Name[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate
SMILESCCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C26H50O12/c1-3-5-7-9-17(28)11-18(29)14-24(34)38-20(10-8-6-4-2)12-19(30)13-23(33)37-16-22(32)26(36)25(35)21(31)15-27/h17-22,25-32,35-36H,3-16H2,1-2H3
InChIKeyJPGYRFJJNVYGPI-UHFFFAOYSA-N
XLogP-0.32
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 5-0.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate?
The IUPAC name of [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate (CID 23843944) is [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate.
What is the SMILES notation for [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate?
The canonical SMILES for [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate is CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate?
The InChIKey is JPGYRFJJNVYGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O12/c1-3-5-7-9-17(28)11-18(29)14-24(34)38-20(10-8-6-4-2)12-19(30)13-23(33)37-16-22(32)26(36)25(35)21(31)15-27/h17-22,25-32,35-36H,3-16H2,1-2H3.
What are the key properties of [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate?
[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate has a molecular weight of 554.67 g/mol, XLogP of -0.32, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate is sourced from PubChem (CID 23843944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).