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

C15H22O6 — CID 3034745

IUPAC(1S,2R,4S,7R,9R,10R,11S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
SMILESCC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C34CO4)[C@@]2(CO)C[C@@H]1O
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
InChIKeyZAXZBJSXSOISTF-ZSTBYQRGSA-N
MW298.33 g/mol
LogP-1.05
Rot. Bonds1

About (1S,2R,4S,7R,9R,10R,11S)-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)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol (PubChem CID 3034745) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is (1S,2R,4S,7R,9R,10R,11S)-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)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
PubChem CID3034745
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name(1S,2R,4S,7R,9R,10R,11S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
SMILESCC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C34CO4)[C@@]2(CO)C[C@@H]1O
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
InChIKeyZAXZBJSXSOISTF-ZSTBYQRGSA-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 ≤ 500298.33
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)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diacetoxyscirpenol
CID 15571694
T-2 Toxin
CID 5284461
HT 2 toxin
CID 10093830
Neosolaniol
CID 13818797
T-2 Tetraol
CID 9904331
Insariotoxin
CID 529495
Verrucarol
CID 10038552
Solaniol (sesquiterpene)
CID 426719
Trichodermol
CID 12315016
Anguidin
CID 422111
4,15-Diacetylverrucarol
CID 14218252
Trichodermin
CID 442403

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,9R,10R,11S)-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)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol (CID 3034745) is (1S,2R,4S,7R,9R,10R,11S)-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)-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)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol is CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C34CO4)[C@@]2(CO)C[C@@H]1O.
What is the InChIKey of (1S,2R,4S,7R,9R,10R,11S)-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-ZSTBYQRGSA-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.
What are the key properties of (1S,2R,4S,7R,9R,10R,11S)-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)-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 298.33 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)-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 3034745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).