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

C13H20O6 — CID 10492390

IUPAC[(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1[C@H](O)CO[C@@]12COC(=O)C2
InChIInChI=1S/C13H20O6/c1-2-3-4-5-10(15)19-12-9(14)7-18-13(12)6-11(16)17-8-13/h9,12,14H,2-8H2,1H3/t9-,12+,13+/m1/s1
InChIKeyBSPDBROUVLBHSZ-ICCXJUOJSA-N
MW272.30 g/mol
LogP0.56
Rot. Bonds5

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

[(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate (PubChem CID 10492390) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate.

Molecular Properties

Compound Name[(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate
PubChem CID10492390
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1[C@H](O)CO[C@@]12COC(=O)C2
InChIInChI=1S/C13H20O6/c1-2-3-4-5-10(15)19-12-9(14)7-18-13(12)6-11(16)17-8-13/h9,12,14H,2-8H2,1H3/t9-,12+,13+/m1/s1
InChIKeyBSPDBROUVLBHSZ-ICCXJUOJSA-N
XLogP0.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.56
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,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate?
The IUPAC name of [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate (CID 10492390) is [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate.
What is the SMILES notation for [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate?
The canonical SMILES for [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate is CCCCCC(=O)O[C@H]1[C@H](O)CO[C@@]12COC(=O)C2.
What is the InChIKey of [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate?
The InChIKey is BSPDBROUVLBHSZ-ICCXJUOJSA-N. The full InChI is InChI=1S/C13H20O6/c1-2-3-4-5-10(15)19-12-9(14)7-18-13(12)6-11(16)17-8-13/h9,12,14H,2-8H2,1H3/t9-,12+,13+/m1/s1.
What are the key properties of [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate?
[(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate has a molecular weight of 272.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate is sourced from PubChem (CID 10492390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).