spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one

C14H18O2 — CID 101088876

IUPACspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one
SMILESO=C1OC2(C3=C2CCCC3)C2CCCCC12
InChIInChI=1S/C14H18O2/c15-13-9-5-1-2-6-10(9)14(16-13)11-7-3-4-8-12(11)14/h9-10H,1-8H2
InChIKeyNNXQXUDFBLGCQM-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.97
Rot. Bonds

About spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one

spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one (PubChem CID 101088876) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one.

Molecular Properties

Compound Namespiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one
PubChem CID101088876
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namespiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one
SMILESO=C1OC2(C3=C2CCCC3)C2CCCCC12
InChIInChI=1S/C14H18O2/c15-13-9-5-1-2-6-10(9)14(16-13)11-7-3-4-8-12(11)14/h9-10H,1-8H2
InChIKeyNNXQXUDFBLGCQM-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one with MolForge

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Related Compounds

3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 123222610
(3aR,6aS)-3,3-dipyridin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 15537667
(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione
CID 134919519
2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one
CID 143083323
3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile
CID 59047441
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
CID 98532966
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
CID 7052269
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546

Frequently Asked Questions

What is the IUPAC name of spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one?
The IUPAC name of spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one (CID 101088876) is spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one.
What is the SMILES notation for spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one?
The canonical SMILES for spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one is O=C1OC2(C3=C2CCCC3)C2CCCCC12.
What is the InChIKey of spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one?
The InChIKey is NNXQXUDFBLGCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-13-9-5-1-2-6-10(9)14(16-13)11-7-3-4-8-12(11)14/h9-10H,1-8H2.
What are the key properties of spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one?
spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,7'-bicyclo[4.1.0]hept-1(6)-ene]-1-one is sourced from PubChem (CID 101088876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).