[(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate

C21H28O7 — CID 156582348

IUPAC[(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]2(O)COC(C)=O
InChIInChI=1S/C21H28O7/c1-6-7-18(24)28-16-9-17-21(25,11-26-13(3)22)20(16,5)19(4)10-14(23)12(2)8-15(19)27-17/h6-8,15-17,25H,9-11H2,1-5H3/b7-6-/t15-,16-,17-,19+,20-,21+/m1/s1
InChIKeyYLRBGKMDLAFTFI-UDKXGXFVSA-N
MW392.45 g/mol
LogP1.87
Rot. Bonds4

About [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate

[(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate (PubChem CID 156582348) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate.

Molecular Properties

Compound Name[(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate
PubChem CID156582348
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]2(O)COC(C)=O
InChIInChI=1S/C21H28O7/c1-6-7-18(24)28-16-9-17-21(25,11-26-13(3)22)20(16,5)19(4)10-14(23)12(2)8-15(19)27-17/h6-8,15-17,25H,9-11H2,1-5H3/b7-6-/t15-,16-,17-,19+,20-,21+/m1/s1
InChIKeyYLRBGKMDLAFTFI-UDKXGXFVSA-N
XLogP1.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate with MolForge

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CID 429923
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CID 430147
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CID 440908
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate?
The IUPAC name of [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate (CID 156582348) is [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate.
What is the SMILES notation for [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate?
The canonical SMILES for [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate is C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]2(O)COC(C)=O.
What is the InChIKey of [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate?
The InChIKey is YLRBGKMDLAFTFI-UDKXGXFVSA-N. The full InChI is InChI=1S/C21H28O7/c1-6-7-18(24)28-16-9-17-21(25,11-26-13(3)22)20(16,5)19(4)10-14(23)12(2)8-15(19)27-17/h6-8,15-17,25H,9-11H2,1-5H3/b7-6-/t15-,16-,17-,19+,20-,21+/m1/s1.
What are the key properties of [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate?
[(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7R,9R,11R,12S)-12-(acetyloxymethyl)-12-hydroxy-1,2,5-trimethyl-4-oxo-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-yl] (Z)-but-2-enoate is sourced from PubChem (CID 156582348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).