[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate

C17H24O5 — CID 163040859

IUPAC[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate
SMILESCC(=O)OC1OC=C(CO)C2C1C1(CCC3C2C3(C)C)CO1
InChIInChI=1S/C17H24O5/c1-9(19)22-15-14-12(10(6-18)7-20-15)13-11(16(13,2)3)4-5-17(14)8-21-17/h7,11-15,18H,4-6,8H2,1-3H3
InChIKeyWSGDYLLCHGPLOK-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.85
Rot. Bonds2

About [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate

[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate (PubChem CID 163040859) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate.

Molecular Properties

Compound Name[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate
PubChem CID163040859
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate
SMILESCC(=O)OC1OC=C(CO)C2C1C1(CCC3C2C3(C)C)CO1
InChIInChI=1S/C17H24O5/c1-9(19)22-15-14-12(10(6-18)7-20-15)13-11(16(13,2)3)4-5-17(14)8-21-17/h7,11-15,18H,4-6,8H2,1-3H3
InChIKeyWSGDYLLCHGPLOK-UHFFFAOYSA-N
XLogP1.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 162960069
[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate
CID 162937659
methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
CID 162947528
[(1R,2S,3R,4S,8R,9R)-9-acetyloxy-3-formyl-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 100982522
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620
[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
CID 163191584
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
CID 130293813
[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 51694031
[(1R,4aS,6R,7S,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 38360934
[(1R,4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 11413165
[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 23268323
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543

Frequently Asked Questions

What is the IUPAC name of [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate?
The IUPAC name of [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate (CID 163040859) is [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate.
What is the SMILES notation for [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate?
The canonical SMILES for [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate is CC(=O)OC1OC=C(CO)C2C1C1(CCC3C2C3(C)C)CO1.
What is the InChIKey of [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate?
The InChIKey is WSGDYLLCHGPLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-9(19)22-15-14-12(10(6-18)7-20-15)13-11(16(13,2)3)4-5-17(14)8-21-17/h7,11-15,18H,4-6,8H2,1-3H3.
What are the key properties of [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate?
[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate is sourced from PubChem (CID 163040859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).