5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one

C13H18O2 — CID 131849230

IUPAC5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
SMILESC=CC1C2CC3C(CC12C)OC(=O)C3C
InChIInChI=1S/C13H18O2/c1-4-9-10-5-8-7(2)12(14)15-11(8)6-13(9,10)3/h4,7-11H,1,5-6H2,2-3H3
InChIKeyFBEIXUASVIHFGR-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.40
Rot. Bonds1

About 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one

5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one (PubChem CID 131849230) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
PubChem CID131849230
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
SMILESC=CC1C2CC3C(CC12C)OC(=O)C3C
InChIInChI=1S/C13H18O2/c1-4-9-10-5-8-7(2)12(14)15-11(8)6-13(9,10)3/h4,7-11H,1,5-6H2,2-3H3
InChIKeyFBEIXUASVIHFGR-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.40
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

Carabron
CID 164879
Saussurea lactone
CID 556963
3,8a-Dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
CID 5104810
(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
CID 53319263
Carabrone [M+H]+
CID 321484
Dehydrosaussurea lactone
CID 556920
Carabranolide
CID 53325864
(3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one
CID 474517
Dihydroisoalantolactone
CID 6451323
Dehydrosaussurealactone
CID 44409528
Callitrin
CID 14038380
Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
CID 155586

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
The IUPAC name of 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one (CID 131849230) is 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one.
What is the SMILES notation for 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
The canonical SMILES for 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one is C=CC1C2CC3C(CC12C)OC(=O)C3C.
What is the InChIKey of 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
The InChIKey is FBEIXUASVIHFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-9-10-5-8-7(2)12(14)15-11(8)6-13(9,10)3/h4,7-11H,1,5-6H2,2-3H3.
What are the key properties of 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one?
5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one is sourced from PubChem (CID 131849230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).