methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate

C22H30O6 — CID 16664759

IUPACmethyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate
SMILESCOC(=O)C1=C(/C=C(\C(=O)OC)C(C)C)[C@@H]2C[C@H]3C(C)(C)CCC[C@]13C(=O)O2
InChIInChI=1S/C22H30O6/c1-12(2)13(18(23)26-5)10-14-15-11-16-21(3,4)8-7-9-22(16,20(25)28-15)17(14)19(24)27-6/h10,12,15-16H,7-9,11H2,1-6H3/b13-10-/t15-,16-,22+/m0/s1
InChIKeyXAZVRXOFQQFDSA-KIBPSTJISA-N
MW390.48 g/mol
LogP3.35
Rot. Bonds4

About methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate

methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate (PubChem CID 16664759) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate
PubChem CID16664759
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namemethyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate
SMILESCOC(=O)C1=C(/C=C(\C(=O)OC)C(C)C)[C@@H]2C[C@H]3C(C)(C)CCC[C@]13C(=O)O2
InChIInChI=1S/C22H30O6/c1-12(2)13(18(23)26-5)10-14-15-11-16-21(3,4)8-7-9-22(16,20(25)28-15)17(14)19(24)27-6/h10,12,15-16H,7-9,11H2,1-6H3/b13-10-/t15-,16-,22+/m0/s1
InChIKeyXAZVRXOFQQFDSA-KIBPSTJISA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate?
The IUPAC name of methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate (CID 16664759) is methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate.
What is the SMILES notation for methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate?
The canonical SMILES for methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate is COC(=O)C1=C(/C=C(\C(=O)OC)C(C)C)[C@@H]2C[C@H]3C(C)(C)CCC[C@]13C(=O)O2.
What is the InChIKey of methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate?
The InChIKey is XAZVRXOFQQFDSA-KIBPSTJISA-N. The full InChI is InChI=1S/C22H30O6/c1-12(2)13(18(23)26-5)10-14-15-11-16-21(3,4)8-7-9-22(16,20(25)28-15)17(14)19(24)27-6/h10,12,15-16H,7-9,11H2,1-6H3/b13-10-/t15-,16-,22+/m0/s1.
What are the key properties of methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate?
methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate is sourced from PubChem (CID 16664759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).