(2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one

C15H20O2 — CID 25179928

IUPAC(2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one
SMILESC[C@H]1CC(=O)C=C2[C@H]3O[C@H]3[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H20O2/c1-7-5-8(16)6-9-11-12(17-11)10-13(14(10,2)3)15(7,9)4/h6-7,10-13H,5H2,1-4H3/t7-,10-,11+,12-,13+,15+/m0/s1
InChIKeyVWHKRJDIXZCEGF-YAHBZEKOSA-N
MW232.32 g/mol
LogP2.58
Rot. Bonds

About (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one

(2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one (PubChem CID 25179928) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one.

Molecular Properties

Compound Name(2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one
PubChem CID25179928
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one
SMILESC[C@H]1CC(=O)C=C2[C@H]3O[C@H]3[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H20O2/c1-7-5-8(16)6-9-11-12(17-11)10-13(14(10,2)3)15(7,9)4/h6-7,10-13H,5H2,1-4H3/t7-,10-,11+,12-,13+,15+/m0/s1
InChIKeyVWHKRJDIXZCEGF-YAHBZEKOSA-N
XLogP2.58
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one?
The IUPAC name of (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one (CID 25179928) is (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one.
What is the SMILES notation for (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one?
The canonical SMILES for (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one is C[C@H]1CC(=O)C=C2[C@H]3O[C@H]3[C@H]3[C@H](C3(C)C)[C@@]21C.
What is the InChIKey of (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one?
The InChIKey is VWHKRJDIXZCEGF-YAHBZEKOSA-N. The full InChI is InChI=1S/C15H20O2/c1-7-5-8(16)6-9-11-12(17-11)10-13(14(10,2)3)15(7,9)4/h6-7,10-13H,5H2,1-4H3/t7-,10-,11+,12-,13+,15+/m0/s1.
What are the key properties of (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one?
(2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one has a molecular weight of 232.32 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one is sourced from PubChem (CID 25179928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).