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

C13H20O6 — CID 85158634

IUPAC(3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate
SMILESCCCCCC(=O)OC1C(O)COC12COC(=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
InChIKeyBSPDBROUVLBHSZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.56
Rot. Bonds5

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

(3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate (PubChem CID 85158634) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate.

Molecular Properties

Compound Name(3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate
PubChem CID85158634
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate
SMILESCCCCCC(=O)OC1C(O)COC12COC(=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
InChIKeyBSPDBROUVLBHSZ-UHFFFAOYSA-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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Related Compounds

[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
CID 129364425
[(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate
CID 141089290
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
[(Z)-[(3R,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-ylidene]methyl] hexanoate
CID 145328877
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
(10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) decanoate
CID 73072231
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate
CID 163102197
(2-oxooxan-3-yl) hexanoate
CID 154966078

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate?
The IUPAC name of (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate (CID 85158634) is (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate.
What is the SMILES notation for (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate?
The canonical SMILES for (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate is CCCCCC(=O)OC1C(O)COC12COC(=O)C2.
What is the InChIKey of (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate?
The InChIKey is BSPDBROUVLBHSZ-UHFFFAOYSA-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.
What are the key properties of (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate?
(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 (3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate is sourced from PubChem (CID 85158634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).