[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate

C17H24O5 — CID 50918808

IUPAC[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C3(CO3)[C@H]1O[C@H]1C=C(C)[C@H](O)C[C@]12C
InChIInChI=1S/C17H24O5/c1-9-5-13-15(3,6-11(9)19)16(4)7-12(21-10(2)18)14(22-13)17(16)8-20-17/h5,11-14,19H,6-8H2,1-4H3/t11-,12-,13+,14+,15-,16+,17?/m1/s1
InChIKeyNQHODXMQWISCDQ-GKLXLLAYSA-N
MW308.37 g/mol
LogP1.58
Rot. Bonds1

About [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate

[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate (PubChem CID 50918808) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
PubChem CID50918808
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C3(CO3)[C@H]1O[C@H]1C=C(C)[C@H](O)C[C@]12C
InChIInChI=1S/C17H24O5/c1-9-5-13-15(3,6-11(9)19)16(4)7-12(21-10(2)18)14(22-13)17(16)8-20-17/h5,11-14,19H,6-8H2,1-4H3/t11-,12-,13+,14+,15-,16+,17?/m1/s1
InChIKeyNQHODXMQWISCDQ-GKLXLLAYSA-N
XLogP1.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
CID 162938405
[(1R,2R,3S,4R,7S,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 162940702
[(1R,2R,7R,9R,10R,12S)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 11473563
[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
CID 14274910
[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate
CID 87891468
[10-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-3-yl] acetate
CID 566768
[(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate
CID 10296179
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxyoxane-2-carboxylate
CID 169446865
[(2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] butanoate
CID 163191504
[(1S,2R,4S,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
CID 171378502
[11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-hydroxy-2-methylpropanoate
CID 162863069
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
The IUPAC name of [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate (CID 50918808) is [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
The canonical SMILES for [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)C3(CO3)[C@H]1O[C@H]1C=C(C)[C@H](O)C[C@]12C.
What is the InChIKey of [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
The InChIKey is NQHODXMQWISCDQ-GKLXLLAYSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-5-13-15(3,6-11(9)19)16(4)7-12(21-10(2)18)14(22-13)17(16)8-20-17/h5,11-14,19H,6-8H2,1-4H3/t11-,12-,13+,14+,15-,16+,17?/m1/s1.
What are the key properties of [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate is sourced from PubChem (CID 50918808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).