(1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol

C15H22O6 — CID 134687619

IUPAC(1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
SMILES[2H]C1([2H])[C@]([2H])(O)C(C)=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@]21CO
InChIInChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1/i4D2,8D
InChIKeyZAXZBJSXSOISTF-OUVXIMKKSA-N
MW301.35 g/mol
LogP-1.05
Rot. Bonds1

About (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol

(1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol (PubChem CID 134687619) has the molecular formula C15H22O6 and a molecular weight of 301.35 g/mol. Its IUPAC name is (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol.

Molecular Properties

Compound Name(1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
PubChem CID134687619
Molecular FormulaC15H22O6
Molecular Weight301.35 g/mol
Exact Mass301.16
IUPAC Name(1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
SMILES[2H]C1([2H])[C@]([2H])(O)C(C)=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@]21CO
InChIInChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1/i4D2,8D
InChIKeyZAXZBJSXSOISTF-OUVXIMKKSA-N
XLogP-1.05
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol?
The IUPAC name of (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol (CID 134687619) is (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol.
What is the SMILES notation for (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol?
The canonical SMILES for (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol is [2H]C1([2H])[C@]([2H])(O)C(C)=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@]21CO.
What is the InChIKey of (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol?
The InChIKey is ZAXZBJSXSOISTF-OUVXIMKKSA-N. The full InChI is InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1/i4D2,8D.
What are the key properties of (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol?
(1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol has a molecular weight of 301.35 g/mol, XLogP of -1.05, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol is sourced from PubChem (CID 134687619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).