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

C17H18O5 — CID 14476146

IUPAC(5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl) acetate
SMILESC=C1C(=O)OC2C1CC(OC(C)=O)C1(C)C=CC(=O)C(=C)C21
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
InChIKeyPLCJTUJOQJIDAC-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.74
Rot. Bonds1

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

(5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl) acetate (PubChem CID 14476146) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (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(5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl) acetate
PubChem CID14476146
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl) acetate
SMILESC=C1C(=O)OC2C1CC(OC(C)=O)C1(C)C=CC(=O)C(=C)C21
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
InChIKeyPLCJTUJOQJIDAC-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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 (5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl) acetate (CID 14476146) is (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 (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 (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)OC2C1CC(OC(C)=O)C1(C)C=CC(=O)C(=C)C21.
What is the InChIKey of (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-UHFFFAOYSA-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.
What are the key properties of (5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl) acetate?
(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 (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 14476146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).