(8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione

C15H18O3 — CID 10848011

IUPAC(8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione
SMILESC=C1CC[C@@H](C(=C)C)[C@@H]2C=C(CCC1=O)C(=O)O2
InChIInChI=1S/C15H18O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h8,12,14H,1,3-7H2,2H3/t12-,14-/m0/s1
InChIKeyXUDVAHPYULHLEB-JSGCOSHPSA-N
MW246.31 g/mol
LogP2.73
Rot. Bonds1

About (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione

(8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione (PubChem CID 10848011) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione.

Molecular Properties

Compound Name(8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione
PubChem CID10848011
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione
SMILESC=C1CC[C@@H](C(=C)C)[C@@H]2C=C(CCC1=O)C(=O)O2
InChIInChI=1S/C15H18O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h8,12,14H,1,3-7H2,2H3/t12-,14-/m0/s1
InChIKeyXUDVAHPYULHLEB-JSGCOSHPSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione?
The IUPAC name of (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione (CID 10848011) is (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione.
What is the SMILES notation for (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione?
The canonical SMILES for (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione is C=C1CC[C@@H](C(=C)C)[C@@H]2C=C(CCC1=O)C(=O)O2.
What is the InChIKey of (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione?
The InChIKey is XUDVAHPYULHLEB-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H18O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h8,12,14H,1,3-7H2,2H3/t12-,14-/m0/s1.
What are the key properties of (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione?
(8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione has a molecular weight of 246.31 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-ene-4,11-dione is sourced from PubChem (CID 10848011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).