[(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate

C25H46O7 — CID 54536856

IUPAC[(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@@H](C(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C25H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)32-25(20(2)27)24(31)23(30)21(28)19-26/h10-11,21,23-26,28,30-31H,3-9,12-19H2,1-2H3/t21-,23-,24+,25+/m1/s1
InChIKeyZAJSRFBXWWERJU-VGCGRUFVSA-N
MW458.64 g/mol
LogP3.60
Rot. Bonds21

About [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate

[(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate (PubChem CID 54536856) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate
PubChem CID54536856
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name[(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@@H](C(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C25H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)32-25(20(2)27)24(31)23(30)21(28)19-26/h10-11,21,23-26,28,30-31H,3-9,12-19H2,1-2H3/t21-,23-,24+,25+/m1/s1
InChIKeyZAJSRFBXWWERJU-VGCGRUFVSA-N
XLogP3.60
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate?
The IUPAC name of [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate (CID 54536856) is [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)O[C@@H](C(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate?
The InChIKey is ZAJSRFBXWWERJU-VGCGRUFVSA-N. The full InChI is InChI=1S/C25H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29)32-25(20(2)27)24(31)23(30)21(28)19-26/h10-11,21,23-26,28,30-31H,3-9,12-19H2,1-2H3/t21-,23-,24+,25+/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate?
[(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate has a molecular weight of 458.64 g/mol, XLogP of 3.60, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5,6,7-tetrahydroxy-2-oxoheptan-3-yl] octadec-9-enoate is sourced from PubChem (CID 54536856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).