(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one

C13H18O5 — CID 10106341

IUPAC(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
SMILESO=C1O[C@@H]2C[C@@]1(O)C[C@H]1OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C13H18O5/c14-11-12(15)6-8(16-11)10-9(7-12)17-13(18-10)4-2-1-3-5-13/h8-10,15H,1-7H2/t8-,9-,10+,12-/m1/s1
InChIKeyISPULBJNBWNBEL-MWGHHZFTSA-N
MW254.28 g/mol
LogP0.88
Rot. Bonds

About (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one

(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one (PubChem CID 10106341) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one.

Molecular Properties

Compound Name(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
PubChem CID10106341
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
SMILESO=C1O[C@@H]2C[C@@]1(O)C[C@H]1OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C13H18O5/c14-11-12(15)6-8(16-11)10-9(7-12)17-13(18-10)4-2-1-3-5-13/h8-10,15H,1-7H2/t8-,9-,10+,12-/m1/s1
InChIKeyISPULBJNBWNBEL-MWGHHZFTSA-N
XLogP0.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The IUPAC name of (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one (CID 10106341) is (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one.
What is the SMILES notation for (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The canonical SMILES for (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one is O=C1O[C@@H]2C[C@@]1(O)C[C@H]1OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The InChIKey is ISPULBJNBWNBEL-MWGHHZFTSA-N. The full InChI is InChI=1S/C13H18O5/c14-11-12(15)6-8(16-11)10-9(7-12)17-13(18-10)4-2-1-3-5-13/h8-10,15H,1-7H2/t8-,9-,10+,12-/m1/s1.
What are the key properties of (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one has a molecular weight of 254.28 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one is sourced from PubChem (CID 10106341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).