[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate

C24H44O7 — CID 57198680

IUPAC[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-21(19-26)24(30)23(29)20(27)18-25/h9-10,19-21,23-25,27,29-30H,2-8,11-18H2,1H3/t20-,21-,23-,24-/m1/s1
InChIKeyNXUBVCLNTJRYQF-LUGTWXOSSA-N
MW444.61 g/mol
LogP3.21
Rot. Bonds21

About [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate (PubChem CID 57198680) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate
PubChem CID57198680
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-21(19-26)24(30)23(29)20(27)18-25/h9-10,19-21,23-25,27,29-30H,2-8,11-18H2,1H3/t20-,21-,23-,24-/m1/s1
InChIKeyNXUBVCLNTJRYQF-LUGTWXOSSA-N
XLogP3.21
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate (CID 57198680) is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate?
The InChIKey is NXUBVCLNTJRYQF-LUGTWXOSSA-N. The full InChI is InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-21(19-26)24(30)23(29)20(27)18-25/h9-10,19-21,23-25,27,29-30H,2-8,11-18H2,1H3/t20-,21-,23-,24-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate?
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate has a molecular weight of 444.61 g/mol, XLogP of 3.21, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadec-9-enoate is sourced from PubChem (CID 57198680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).