spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one

C9H10O3 — CID 163557476

IUPACspiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one
SMILESO=C1OC2(CO2)C2CC=CCC12
InChIInChI=1S/C9H10O3/c10-8-6-3-1-2-4-7(6)9(12-8)5-11-9/h1-2,6-7H,3-5H2
InChIKeyFOJBRRUVJOXPCX-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.85
Rot. Bonds

About spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one

spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one (PubChem CID 163557476) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one.

Molecular Properties

Compound Namespiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one
PubChem CID163557476
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namespiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one
SMILESO=C1OC2(CO2)C2CC=CCC12
InChIInChI=1S/C9H10O3/c10-8-6-3-1-2-4-7(6)9(12-8)5-11-9/h1-2,6-7H,3-5H2
InChIKeyFOJBRRUVJOXPCX-UHFFFAOYSA-N
XLogP0.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one
CID 15197268
1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
CID 130028036
(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone
CID 102183445
4a,5,8,8a-tetrahydroisochromene-1,4-dione
CID 142226215
3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
CID 90971998
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
CID 92976092
4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 13108168
silver;3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;nitrate
CID 88641590
7,7-dimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
CID 87977760
2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
CID 4519986
7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
CID 535523
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216

Frequently Asked Questions

What is the IUPAC name of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one?
The IUPAC name of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one (CID 163557476) is spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one.
What is the SMILES notation for spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one?
The canonical SMILES for spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one is O=C1OC2(CO2)C2CC=CCC12.
What is the InChIKey of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one?
The InChIKey is FOJBRRUVJOXPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-6-3-1-2-4-7(6)9(12-8)5-11-9/h1-2,6-7H,3-5H2.
What are the key properties of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one?
spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one is sourced from PubChem (CID 163557476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).