(2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one

C20H30O2 — CID 23426901

IUPAC(2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)[C@@H]2C[C@@H]2C2=C1C(=O)OC2
InChIInChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)15-9-8-14(4)16-10-17(16)18-11-22-20(21)19(15)18/h6,13-17H,5,7-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyGWENPRUHSSRYLN-NRKLIOEPSA-N
MW302.46 g/mol
LogP4.90
Rot. Bonds4

About (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one

(2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one (PubChem CID 23426901) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one.

Molecular Properties

Compound Name(2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
PubChem CID23426901
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)[C@@H]2C[C@@H]2C2=C1C(=O)OC2
InChIInChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)15-9-8-14(4)16-10-17(16)18-11-22-20(21)19(15)18/h6,13-17H,5,7-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyGWENPRUHSSRYLN-NRKLIOEPSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one?
The IUPAC name of (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one (CID 23426901) is (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one.
What is the SMILES notation for (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one?
The canonical SMILES for (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one is CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)[C@@H]2C[C@@H]2C2=C1C(=O)OC2.
What is the InChIKey of (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one?
The InChIKey is GWENPRUHSSRYLN-NRKLIOEPSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)15-9-8-14(4)16-10-17(16)18-11-22-20(21)19(15)18/h6,13-17H,5,7-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one?
(2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one has a molecular weight of 302.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,8S)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one is sourced from PubChem (CID 23426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).