(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate

C16H22O4 — CID 20731211

IUPAC(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(C1)C(=O)OC21CCCC1
InChIInChI=1S/C16H22O4/c1-10(2)14(17)19-11-5-6-13-12(9-11)15(18)20-16(13)7-3-4-8-16/h11-13H,1,3-9H2,2H3
InChIKeyFHGGSYGUZGFKTG-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.76
Rot. Bonds2

About (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate

(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate (PubChem CID 20731211) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
PubChem CID20731211
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(C1)C(=O)OC21CCCC1
InChIInChI=1S/C16H22O4/c1-10(2)14(17)19-11-5-6-13-12(9-11)15(18)20-16(13)7-3-4-8-16/h11-13H,1,3-9H2,2H3
InChIKeyFHGGSYGUZGFKTG-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate (CID 20731211) is (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2C(C1)C(=O)OC21CCCC1.
What is the InChIKey of (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The InChIKey is FHGGSYGUZGFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)14(17)19-11-5-6-13-12(9-11)15(18)20-16(13)7-3-4-8-16/h11-13H,1,3-9H2,2H3.
What are the key properties of (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 20731211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).