1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone

C14H20O2 — CID 139262201

IUPAC1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone
SMILESC=C1CC(C(C)=O)=C(C)CC2(C)COCC12
InChIInChI=1S/C14H20O2/c1-9-5-12(11(3)15)10(2)6-14(4)8-16-7-13(9)14/h13H,1,5-8H2,2-4H3
InChIKeyGMFXJMMZSYQBOC-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.89
Rot. Bonds1

About 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone

1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone (PubChem CID 139262201) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone.

Molecular Properties

Compound Name1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone
PubChem CID139262201
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone
SMILESC=C1CC(C(C)=O)=C(C)CC2(C)COCC12
InChIInChI=1S/C14H20O2/c1-9-5-12(11(3)15)10(2)6-14(4)8-16-7-13(9)14/h13H,1,5-8H2,2-4H3
InChIKeyGMFXJMMZSYQBOC-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.89
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

Leukomisin
CID 167683
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094
(3S,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 102056196
Achillin
CID 442139
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 716109
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 101222503
(3S,3aS,9aS,9bS)-3,6,9,9a-tetramethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 44460695
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 162951228
(3S,3aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 6604628
7a-(2-Methoxy-ethyl)-1-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 14467503

Frequently Asked Questions

What is the IUPAC name of 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone?
The IUPAC name of 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone (CID 139262201) is 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone.
What is the SMILES notation for 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone?
The canonical SMILES for 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone is C=C1CC(C(C)=O)=C(C)CC2(C)COCC12.
What is the InChIKey of 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone?
The InChIKey is GMFXJMMZSYQBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9-5-12(11(3)15)10(2)6-14(4)8-16-7-13(9)14/h13H,1,5-8H2,2-4H3.
What are the key properties of 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone?
1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone has a molecular weight of 220.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl)ethanone is sourced from PubChem (CID 139262201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).