[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate

C18H36O7 — CID 11516104

IUPAC[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-11-16(22)25-13-15(21)18(24)17(23)14(20)12-19/h14-15,17-21,23-24H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1
InChIKeyHYZDYRHKPFPODK-BURFUSLBSA-N
MW364.48 g/mol
LogP0.89
Rot. Bonds16

About [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate (PubChem CID 11516104) has the molecular formula C18H36O7 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
PubChem CID11516104
Molecular FormulaC18H36O7
Molecular Weight364.48 g/mol
Exact Mass364.25
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-11-16(22)25-13-15(21)18(24)17(23)14(20)12-19/h14-15,17-21,23-24H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1
InChIKeyHYZDYRHKPFPODK-BURFUSLBSA-N
XLogP0.89
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate with MolForge

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Related Compounds

2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
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 [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate (CID 11516104) is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate?
The InChIKey is HYZDYRHKPFPODK-BURFUSLBSA-N. The full InChI is InChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-11-16(22)25-13-15(21)18(24)17(23)14(20)12-19/h14-15,17-21,23-24H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate?
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate has a molecular weight of 364.48 g/mol, XLogP of 0.89, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate is sourced from PubChem (CID 11516104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).