[(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate

C17H18O5 — CID 162971280

IUPAC[(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
SMILESC=C1C(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C17H18O5/c1-8-11-7-13(21-10(3)18)17(4)6-5-12(19)9(2)14(17)15(11)22-16(8)20/h5-6,11,13-15H,1-2,7H2,3-4H3/t11-,13-,14+,15-,17+/m0/s1
InChIKeyPLCJTUJOQJIDAC-FUAJKEFHSA-N
MW302.33 g/mol
LogP1.74
Rot. Bonds1

About [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate

[(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate (PubChem CID 162971280) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
PubChem CID162971280
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name[(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
SMILESC=C1C(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C17H18O5/c1-8-11-7-13(21-10(3)18)17(4)6-5-12(19)9(2)14(17)15(11)22-16(8)20/h5-6,11,13-15H,1-2,7H2,3-4H3/t11-,13-,14+,15-,17+/m0/s1
InChIKeyPLCJTUJOQJIDAC-FUAJKEFHSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate?
The IUPAC name of [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate (CID 162971280) is [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate.
What is the SMILES notation for [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate?
The canonical SMILES for [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate is C=C1C(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate?
The InChIKey is PLCJTUJOQJIDAC-FUAJKEFHSA-N. The full InChI is InChI=1S/C17H18O5/c1-8-11-7-13(21-10(3)18)17(4)6-5-12(19)9(2)14(17)15(11)22-16(8)20/h5-6,11,13-15H,1-2,7H2,3-4H3/t11-,13-,14+,15-,17+/m0/s1.
What are the key properties of [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate?
[(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate has a molecular weight of 302.33 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,5aS,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate is sourced from PubChem (CID 162971280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).