2,3,4,5,6-pentahydroxyhexyl octadecanoate

C24H48O7 — CID 13476566

IUPAC2,3,4,5,6-pentahydroxyhexyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h20-21,23-27,29-30H,2-19H2,1H3
InChIKeyKEFRSFBGIAUBNZ-UHFFFAOYSA-N
MW448.64 g/mol
LogP3.23
Rot. Bonds22

About 2,3,4,5,6-pentahydroxyhexyl octadecanoate

2,3,4,5,6-pentahydroxyhexyl octadecanoate (PubChem CID 13476566) has the molecular formula C24H48O7 and a molecular weight of 448.64 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexyl octadecanoate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexyl octadecanoate
PubChem CID13476566
Molecular FormulaC24H48O7
Molecular Weight448.64 g/mol
Exact Mass448.34
IUPAC Name2,3,4,5,6-pentahydroxyhexyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h20-21,23-27,29-30H,2-19H2,1H3
InChIKeyKEFRSFBGIAUBNZ-UHFFFAOYSA-N
XLogP3.23
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
CID 101152395
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexyl octadecanoate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexyl octadecanoate (CID 13476566) is 2,3,4,5,6-pentahydroxyhexyl octadecanoate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexyl octadecanoate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexyl octadecanoate?
The InChIKey is KEFRSFBGIAUBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h20-21,23-27,29-30H,2-19H2,1H3.
What are the key properties of 2,3,4,5,6-pentahydroxyhexyl octadecanoate?
2,3,4,5,6-pentahydroxyhexyl octadecanoate has a molecular weight of 448.64 g/mol, XLogP of 3.23, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexyl octadecanoate is sourced from PubChem (CID 13476566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).