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

C15H22O7 — CID 10935923

IUPAC(1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
SMILESCOC1(OC)CCCC[C@@]12O[C@H]1[C@H]3C[C@@](O)(C[C@H]1O2)C(=O)O3
InChIInChI=1S/C15H22O7/c1-18-14(19-2)5-3-4-6-15(14)21-10-8-13(17)7-9(11(10)22-15)20-12(13)16/h9-11,17H,3-8H2,1-2H3/t9-,10-,11+,13-,15-/m1/s1
InChIKeyQWJPPOQCPMXAJC-IMTAKKMFSA-N
MW314.33 g/mol
LogP0.48
Rot. Bonds2

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

(1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one (PubChem CID 10935923) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one.

Molecular Properties

Compound Name(1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
PubChem CID10935923
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
SMILESCOC1(OC)CCCC[C@@]12O[C@H]1[C@H]3C[C@@](O)(C[C@H]1O2)C(=O)O3
InChIInChI=1S/C15H22O7/c1-18-14(19-2)5-3-4-6-15(14)21-10-8-13(17)7-9(11(10)22-15)20-12(13)16/h9-11,17H,3-8H2,1-2H3/t9-,10-,11+,13-,15-/m1/s1
InChIKeyQWJPPOQCPMXAJC-IMTAKKMFSA-N
XLogP0.48
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[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,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The IUPAC name of (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one (CID 10935923) is (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one.
What is the SMILES notation for (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The canonical SMILES for (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one is COC1(OC)CCCC[C@@]12O[C@H]1[C@H]3C[C@@](O)(C[C@H]1O2)C(=O)O3.
What is the InChIKey of (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The InChIKey is QWJPPOQCPMXAJC-IMTAKKMFSA-N. The full InChI is InChI=1S/C15H22O7/c1-18-14(19-2)5-3-4-6-15(14)21-10-8-13(17)7-9(11(10)22-15)20-12(13)16/h9-11,17H,3-8H2,1-2H3/t9-,10-,11+,13-,15-/m1/s1.
What are the key properties of (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
(1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one has a molecular weight of 314.33 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one is sourced from PubChem (CID 10935923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).