spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione

C10H10O4 — CID 10702961

IUPACspiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione
SMILESO=C1CC2(CC3=C(CCCC3=O)O2)O1
InChIInChI=1S/C10H10O4/c11-7-2-1-3-8-6(7)4-10(13-8)5-9(12)14-10/h1-5H2
InChIKeyJNXKAGWBTIBOHM-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.06
Rot. Bonds

About spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione

spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione (PubChem CID 10702961) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione.

Molecular Properties

Compound Namespiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione
PubChem CID10702961
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namespiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione
SMILESO=C1CC2(CC3=C(CCCC3=O)O2)O1
InChIInChI=1S/C10H10O4/c11-7-2-1-3-8-6(7)4-10(13-8)5-9(12)14-10/h1-5H2
InChIKeyJNXKAGWBTIBOHM-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Oxo-2,3,4,5,6,7-hexahydro-benzofuran-2-yl)-acetic acid ethyl ester
CID 21859266
(2-Methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate
CID 142730227
Spiro[3,5,6,7-tetrahydro-1-benzofuran-2,5'-oxolane]-2',4-dione
CID 10242143
Methyl 2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate
CID 56589759
methyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 96581520
methyl 2-[(2R)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 96581521
ethyl 2-[(2S)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 97626626
ethyl 2-[(2R)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 97626627

Frequently Asked Questions

What is the IUPAC name of spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione?
The IUPAC name of spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione (CID 10702961) is spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione.
What is the SMILES notation for spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione?
The canonical SMILES for spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione is O=C1CC2(CC3=C(CCCC3=O)O2)O1.
What is the InChIKey of spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione?
The InChIKey is JNXKAGWBTIBOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-7-2-1-3-8-6(7)4-10(13-8)5-9(12)14-10/h1-5H2.
What are the key properties of spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione?
spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione has a molecular weight of 194.19 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,5,6,7-tetrahydro-1-benzofuran-2,4'-oxetane]-2',4-dione is sourced from PubChem (CID 10702961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).