[(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate

C21H24O6 — CID 135066878

IUPAC[(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2C=C[C@H]3CC(=O)CC4CC(=O)/C(=C\[C@H]3[C@@H]2C[C@H]1C)C(=O)O4
InChIInChI=1S/C21H24O6/c1-10-5-17-15(20(10)26-11(2)22)4-3-12-6-13(23)7-14-8-19(24)18(9-16(12)17)21(25)27-14/h3-4,9-10,12,14-17,20H,5-8H2,1-2H3/b18-9-/t10-,12+,14?,15-,16-,17-,20-/m1/s1
InChIKeyNCKVJYHQXONBRJ-NGMIFHQPSA-N
MW372.42 g/mol
LogP2.17
Rot. Bonds1

About [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate

[(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate (PubChem CID 135066878) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate
PubChem CID135066878
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2C=C[C@H]3CC(=O)CC4CC(=O)/C(=C\[C@H]3[C@@H]2C[C@H]1C)C(=O)O4
InChIInChI=1S/C21H24O6/c1-10-5-17-15(20(10)26-11(2)22)4-3-12-6-13(23)7-14-8-19(24)18(9-16(12)17)21(25)27-14/h3-4,9-10,12,14-17,20H,5-8H2,1-2H3/b18-9-/t10-,12+,14?,15-,16-,17-,20-/m1/s1
InChIKeyNCKVJYHQXONBRJ-NGMIFHQPSA-N
XLogP2.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate?
The IUPAC name of [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate (CID 135066878) is [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate.
What is the SMILES notation for [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate?
The canonical SMILES for [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate is CC(=O)O[C@H]1[C@@H]2C=C[C@H]3CC(=O)CC4CC(=O)/C(=C\[C@H]3[C@@H]2C[C@H]1C)C(=O)O4.
What is the InChIKey of [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate?
The InChIKey is NCKVJYHQXONBRJ-NGMIFHQPSA-N. The full InChI is InChI=1S/C21H24O6/c1-10-5-17-15(20(10)26-11(2)22)4-3-12-6-13(23)7-14-8-19(24)18(9-16(12)17)21(25)27-14/h3-4,9-10,12,14-17,20H,5-8H2,1-2H3/b18-9-/t10-,12+,14?,15-,16-,17-,20-/m1/s1.
What are the key properties of [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate?
[(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate has a molecular weight of 372.42 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3R,4S,6R,7R,8R,11R)-6-methyl-13,17,18-trioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] acetate is sourced from PubChem (CID 135066878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).