1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone

C12H16O2 — CID 139262218

IUPAC1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
SMILESC=C1CC=C(C(C)=O)CC2COCC12
InChIInChI=1S/C12H16O2/c1-8-3-4-10(9(2)13)5-11-6-14-7-12(8)11/h4,11-12H,1,3,5-7H2,2H3
InChIKeyJEDUHHRRFUEBHF-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.11
Rot. Bonds1

About 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone

1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone (PubChem CID 139262218) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone.

Molecular Properties

Compound Name1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
PubChem CID139262218
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
SMILESC=C1CC=C(C(C)=O)CC2COCC12
InChIInChI=1S/C12H16O2/c1-8-3-4-10(9(2)13)5-11-6-14-7-12(8)11/h4,11-12H,1,3,5-7H2,2H3
InChIKeyJEDUHHRRFUEBHF-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.11
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
11beta,13-Dihydroxanthatin (10)
CID 122182542
(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
(3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11379652
11Alpha,13-Dihydrotomentosin
CID 14282663
(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,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 122181805
(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
CID 122182499

Frequently Asked Questions

What is the IUPAC name of 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone?
The IUPAC name of 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone (CID 139262218) is 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone.
What is the SMILES notation for 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone?
The canonical SMILES for 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone is C=C1CC=C(C(C)=O)CC2COCC12.
What is the InChIKey of 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone?
The InChIKey is JEDUHHRRFUEBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-3-4-10(9(2)13)5-11-6-14-7-12(8)11/h4,11-12H,1,3,5-7H2,2H3.
What are the key properties of 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone?
1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone has a molecular weight of 192.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone is sourced from PubChem (CID 139262218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).