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

C12H16O2 — CID 12580966

IUPACspiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one
SMILESO=C1OC2(CCCC2)C2CC=CCC12
InChIInChI=1S/C12H16O2/c13-11-9-5-1-2-6-10(9)12(14-11)7-3-4-8-12/h1-2,9-10H,3-8H2
InChIKeyBCKGMDAYEQVYFL-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.44
Rot. Bonds

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

spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one (PubChem CID 12580966) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one.

Molecular Properties

Compound Namespiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one
PubChem CID12580966
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namespiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one
SMILESO=C1OC2(CCCC2)C2CC=CCC12
InChIInChI=1S/C12H16O2/c13-11-9-5-1-2-6-10(9)12(14-11)7-3-4-8-12/h1-2,9-10H,3-8H2
InChIKeyBCKGMDAYEQVYFL-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-4-methyl decenoic acid gamma lactone, (7Z)-
CID 11332852
Cnidilide
CID 160710
2(3H)-Furanone, 5-(3-hexenyl)dihydro-5-methyl-, (E)-
CID 6436439
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
4-(4,8-Dimethyl-3,7-nonadienyl) cyclohex-4-ene-1,2-dioic anhydride
CID 53709990
5-((E)-4,8-Dimethyl-nona-3,7-dienyl)-3a,4,7,7a-tetrahydro-isobenzofuran-1,3-dione
CID 13137195
Bicyclo(4.2.2)dec-7-ene-9,10-dicarboxylic anhydride
CID 5238358
5-(4,8,12-Trimethyl-tridecyl)-3a,4,7,7a-tetrahydro-isobenzofuran-1,3-dione
CID 10362198
tert-Butyl 5-Norbornene-2-carboxylate
CID 134689799
(3aR,5aS,6S,8aR,8bS)-6-ethyl-3,3a,5a,6,7,8,8a,8b-octahydrocyclopenta[g][2]benzofuran-1-one
CID 23258174
5,5-Dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 59951011

Frequently Asked Questions

What is the IUPAC name of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
The IUPAC name of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one (CID 12580966) is spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one.
What is the SMILES notation for spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
The canonical SMILES for spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one is O=C1OC2(CCCC2)C2CC=CCC12.
What is the InChIKey of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
The InChIKey is BCKGMDAYEQVYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-11-9-5-1-2-6-10(9)12(14-11)7-3-4-8-12/h1-2,9-10H,3-8H2.
What are the key properties of spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one is sourced from PubChem (CID 12580966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).