[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate

C14H28O8 — CID 87090353

IUPAC[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate
SMILESCCCCCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28O8/c1-2-3-4-5-6-7-10(17)22-14(21)13(20)12(19)11(18)9(16)8-15/h9,11-16,18-21H,2-8H2,1H3/t9-,11-,12+,13-,14?/m1/s1
InChIKeyDRDLXVUYNXNFPO-GQYPCLOQSA-N
MW324.37 g/mol
LogP-1.36
Rot. Bonds12

About [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate (PubChem CID 87090353) has the molecular formula C14H28O8 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate
PubChem CID87090353
Molecular FormulaC14H28O8
Molecular Weight324.37 g/mol
Exact Mass324.18
IUPAC Name[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate
SMILESCCCCCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28O8/c1-2-3-4-5-6-7-10(17)22-14(21)13(20)12(19)11(18)9(16)8-15/h9,11-16,18-21H,2-8H2,1H3/t9-,11-,12+,13-,14?/m1/s1
InChIKeyDRDLXVUYNXNFPO-GQYPCLOQSA-N
XLogP-1.36
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 5-1.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate?
The IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate (CID 87090353) is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate?
The canonical SMILES for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate is CCCCCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate?
The InChIKey is DRDLXVUYNXNFPO-GQYPCLOQSA-N. The full InChI is InChI=1S/C14H28O8/c1-2-3-4-5-6-7-10(17)22-14(21)13(20)12(19)11(18)9(16)8-15/h9,11-16,18-21H,2-8H2,1H3/t9-,11-,12+,13-,14?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate?
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate has a molecular weight of 324.37 g/mol, XLogP of -1.36, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate is sourced from PubChem (CID 87090353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).