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

C15H22O4 — CID 98460975

IUPAC(1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
SMILESCC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@]31CO1
InChIInChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11+,12+,13-,14-,15+/m1/s1
InChIKeyZSRVBNXAPSQDFY-FSKVPOERSA-N
MW266.34 g/mol
LogP1.01
Rot. Bonds1

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

(1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol (PubChem CID 98460975) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol.

Molecular Properties

Compound Name(1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
PubChem CID98460975
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
SMILESCC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@]31CO1
InChIInChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11+,12+,13-,14-,15+/m1/s1
InChIKeyZSRVBNXAPSQDFY-FSKVPOERSA-N
XLogP1.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2S,7S,9S,11R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
CID 50918787
(1R,2S,7R,9S,10S,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10,11-diol
CID 92957162
(1S,2S,7S,9S,10R,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
CID 50918830
[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate
CID 6443444
[10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 2-chloroacetate
CID 4645769
[(1S,2R,7R,9R,10R,11S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] hexadecanoate
CID 119025735
[(1S,2R,9R,10R,11S)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 45359154
[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 171319503
[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 45359194
[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 162906380
[(1S,2R,7S,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 99727570
[(2R,7R,9R,10R,11S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 5458294

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol?
The IUPAC name of (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol (CID 98460975) is (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol.
What is the SMILES notation for (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol?
The canonical SMILES for (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol is CC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@]31CO1.
What is the InChIKey of (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol?
The InChIKey is ZSRVBNXAPSQDFY-FSKVPOERSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11+,12+,13-,14-,15+/m1/s1.
What are the key properties of (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol?
(1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol has a molecular weight of 266.34 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol is sourced from PubChem (CID 98460975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).