dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate

C17H22O5 — CID 11659514

IUPACdimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C3COCC3C(C)=C2C1
InChIInChI=1S/C17H22O5/c1-9-11-5-17(15(18)20-3,16(19)21-4)6-12(11)10(2)14-8-22-7-13(9)14/h13-14H,5-8H2,1-4H3
InChIKeyRAVSUAWJSKVGHF-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.02
Rot. Bonds2

About dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate

dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate (PubChem CID 11659514) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
PubChem CID11659514
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C3COCC3C(C)=C2C1
InChIInChI=1S/C17H22O5/c1-9-11-5-17(15(18)20-3,16(19)21-4)6-12(11)10(2)14-8-22-7-13(9)14/h13-14H,5-8H2,1-4H3
InChIKeyRAVSUAWJSKVGHF-UHFFFAOYSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
The IUPAC name of dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate (CID 11659514) is dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C3COCC3C(C)=C2C1.
What is the InChIKey of dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
The InChIKey is RAVSUAWJSKVGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-11-5-17(15(18)20-3,16(19)21-4)6-12(11)10(2)14-8-22-7-13(9)14/h13-14H,5-8H2,1-4H3.
What are the key properties of dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate?
dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,8-dimethyl-1,3,3a,5,7,8a-hexahydrocyclopenta[f][2]benzofuran-6,6-dicarboxylate is sourced from PubChem (CID 11659514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).