methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate

C16H20O3 — CID 101408097

IUPACmethyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C3CC4=C3[C@@](C)(CC4=O)[C@@H]2C1
InChIInChI=1S/C16H20O3/c1-15(14(18)19-3)5-10-8-4-9-12(17)7-16(2,13(8)9)11(10)6-15/h8,10-11H,4-7H2,1-3H3/t8?,10-,11-,15+,16+/m1/s1
InChIKeyFERDIFDYAWAXDS-INOQCLADSA-N
MW260.33 g/mol
LogP2.50
Rot. Bonds1

About methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate

methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate (PubChem CID 101408097) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate
PubChem CID101408097
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2C3CC4=C3[C@@](C)(CC4=O)[C@@H]2C1
InChIInChI=1S/C16H20O3/c1-15(14(18)19-3)5-10-8-4-9-12(17)7-16(2,13(8)9)11(10)6-15/h8,10-11H,4-7H2,1-3H3/t8?,10-,11-,15+,16+/m1/s1
InChIKeyFERDIFDYAWAXDS-INOQCLADSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate?
The IUPAC name of methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate (CID 101408097) is methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2C3CC4=C3[C@@](C)(CC4=O)[C@@H]2C1.
What is the InChIKey of methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate?
The InChIKey is FERDIFDYAWAXDS-INOQCLADSA-N. The full InChI is InChI=1S/C16H20O3/c1-15(14(18)19-3)5-10-8-4-9-12(17)7-16(2,13(8)9)11(10)6-15/h8,10-11H,4-7H2,1-3H3/t8?,10-,11-,15+,16+/m1/s1.
What are the key properties of methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate?
methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,6S)-1,4-dimethyl-10-oxotetracyclo[5.4.1.02,6.09,12]dodec-9(12)-ene-4-carboxylate is sourced from PubChem (CID 101408097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).