(1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

C32H48O5 — CID 87978997

IUPAC(1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
SMILESCC(=O)OC1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)C21CO1.CC1CC[C@@]2(C)[C@@H](C1)OC1=CC[C@@]2(C)[C@@H]1C
InChIInChI=1S/C17H24O4.C15H24O/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17;1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h7,12-14H,5-6,8-9H2,1-4H3;6,10-11,13H,5,7-9H2,1-4H3/t12-,13?,14-,15+,16-,17?;10?,11-,13-,14+,15+/m11/s1
InChIKeyUGECOAYETXTYFS-HINIJUJKSA-N
MW512.73 g/mol
LogP6.75
Rot. Bonds1

About (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

(1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate (PubChem CID 87978997) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate.

Molecular Properties

Compound Name(1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
PubChem CID87978997
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
SMILESCC(=O)OC1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)C21CO1.CC1CC[C@@]2(C)[C@@H](C1)OC1=CC[C@@]2(C)[C@@H]1C
InChIInChI=1S/C17H24O4.C15H24O/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17;1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h7,12-14H,5-6,8-9H2,1-4H3;6,10-11,13H,5,7-9H2,1-4H3/t12-,13?,14-,15+,16-,17?;10?,11-,13-,14+,15+/m11/s1
InChIKeyUGECOAYETXTYFS-HINIJUJKSA-N
XLogP6.75
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.75
H-Bond Donors ≤ 50
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,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate?
The IUPAC name of (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate (CID 87978997) is (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate.
What is the SMILES notation for (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate?
The canonical SMILES for (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate is CC(=O)OC1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)C21CO1.CC1CC[C@@]2(C)[C@@H](C1)OC1=CC[C@@]2(C)[C@@H]1C.
What is the InChIKey of (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate?
The InChIKey is UGECOAYETXTYFS-HINIJUJKSA-N. The full InChI is InChI=1S/C17H24O4.C15H24O/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17;1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h7,12-14H,5-6,8-9H2,1-4H3;6,10-11,13H,5,7-9H2,1-4H3/t12-,13?,14-,15+,16-,17?;10?,11-,13-,14+,15+/m11/s1.
What are the key properties of (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate?
(1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate has a molecular weight of 512.73 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodec-9-ene;[(1S,2R,7R,9R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate is sourced from PubChem (CID 87978997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).