[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate

C30H36O6 — CID 139043944

IUPAC[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate
SMILESCC(=O)OC1=C[C@H]2[C@H]3CC[C@@]4(C)C(=O)CC[C@@]14[C@@H]23.CC(=O)OC1=C[C@H]2[C@H]3CC[C@@]4(C)C(=O)CC[C@@]14[C@@H]23
InChIInChI=1S/2C15H18O3/c2*1-8(16)18-12-7-10-9-3-5-14(2)11(17)4-6-15(12,14)13(9)10/h2*7,9-10,13H,3-6H2,1-2H3/t2*9-,10+,13-,14+,15+/m11/s1
InChIKeyGIIQBPIZFCUXRD-QVBTVMBCSA-N
MW492.61 g/mol
LogP4.92
Rot. Bonds2

About [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate

[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate (PubChem CID 139043944) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate
PubChem CID139043944
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate
SMILESCC(=O)OC1=C[C@H]2[C@H]3CC[C@@]4(C)C(=O)CC[C@@]14[C@@H]23.CC(=O)OC1=C[C@H]2[C@H]3CC[C@@]4(C)C(=O)CC[C@@]14[C@@H]23
InChIInChI=1S/2C15H18O3/c2*1-8(16)18-12-7-10-9-3-5-14(2)11(17)4-6-15(12,14)13(9)10/h2*7,9-10,13H,3-6H2,1-2H3/t2*9-,10+,13-,14+,15+/m11/s1
InChIKeyGIIQBPIZFCUXRD-QVBTVMBCSA-N
XLogP4.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(8R,9S,10R,13S,14S,15S)-15-ethyl-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]acetamide
CID 14234203

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate?
The IUPAC name of [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate (CID 139043944) is [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate.
What is the SMILES notation for [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate?
The canonical SMILES for [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate is CC(=O)OC1=C[C@H]2[C@H]3CC[C@@]4(C)C(=O)CC[C@@]14[C@@H]23.CC(=O)OC1=C[C@H]2[C@H]3CC[C@@]4(C)C(=O)CC[C@@]14[C@@H]23.
What is the InChIKey of [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate?
The InChIKey is GIIQBPIZFCUXRD-QVBTVMBCSA-N. The full InChI is InChI=1S/2C15H18O3/c2*1-8(16)18-12-7-10-9-3-5-14(2)11(17)4-6-15(12,14)13(9)10/h2*7,9-10,13H,3-6H2,1-2H3/t2*9-,10+,13-,14+,15+/m11/s1.
What are the key properties of [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate?
[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate has a molecular weight of 492.61 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate is sourced from PubChem (CID 139043944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).