[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate

C15H24O6 — CID 10017667

IUPAC[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@H](O)CO[C@]12COC(=O)C2
InChIInChI=1S/C15H24O6/c1-2-3-4-5-6-7-12(17)21-14-11(16)9-20-15(14)8-13(18)19-10-15/h11,14,16H,2-10H2,1H3/t11-,14+,15-/m1/s1
InChIKeyHICRIPRTFAOBSR-BYCMXARLSA-N
MW300.35 g/mol
LogP1.34
Rot. Bonds7

About [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate

[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate (PubChem CID 10017667) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate
PubChem CID10017667
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@H](O)CO[C@]12COC(=O)C2
InChIInChI=1S/C15H24O6/c1-2-3-4-5-6-7-12(17)21-14-11(16)9-20-15(14)8-13(18)19-10-15/h11,14,16H,2-10H2,1H3/t11-,14+,15-/m1/s1
InChIKeyHICRIPRTFAOBSR-BYCMXARLSA-N
XLogP1.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate?
The IUPAC name of [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate (CID 10017667) is [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate.
What is the SMILES notation for [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate?
The canonical SMILES for [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate is CCCCCCCC(=O)O[C@H]1[C@H](O)CO[C@]12COC(=O)C2.
What is the InChIKey of [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate?
The InChIKey is HICRIPRTFAOBSR-BYCMXARLSA-N. The full InChI is InChI=1S/C15H24O6/c1-2-3-4-5-6-7-12(17)21-14-11(16)9-20-15(14)8-13(18)19-10-15/h11,14,16H,2-10H2,1H3/t11-,14+,15-/m1/s1.
What are the key properties of [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate?
[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate has a molecular weight of 300.35 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate is sourced from PubChem (CID 10017667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).