3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

C12H18O5 — CID 117059216

IUPAC3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESC1=C(C2OCC3(COCOC3)CO2)COCC1
InChIInChI=1S/C12H18O5/c1-2-10(4-13-3-1)11-16-7-12(8-17-11)5-14-9-15-6-12/h2,11H,1,3-9H2
InChIKeySZIDQDXTFZPBFG-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.70
Rot. Bonds1

About 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 117059216) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID117059216
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESC1=C(C2OCC3(COCOC3)CO2)COCC1
InChIInChI=1S/C12H18O5/c1-2-10(4-13-3-1)11-16-7-12(8-17-11)5-14-9-15-6-12/h2,11H,1,3-9H2
InChIKeySZIDQDXTFZPBFG-UHFFFAOYSA-N
XLogP0.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 117059216) is 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane is C1=C(C2OCC3(COCOC3)CO2)COCC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is SZIDQDXTFZPBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-10(4-13-3-1)11-16-7-12(8-17-11)5-14-9-15-6-12/h2,11H,1,3-9H2.
What are the key properties of 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 242.27 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 117059216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).