(2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

C17H22O2 — CID 21160162

IUPAC(2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCC[C@]12CCCCC1CC/C(=C/c1ccco1)C2=O
InChIInChI=1S/C17H22O2/c1-2-17-10-4-3-6-14(17)9-8-13(16(17)18)12-15-7-5-11-19-15/h5,7,11-12,14H,2-4,6,8-10H2,1H3/b13-12-/t14?,17-/m0/s1
InChIKeyIMWDBOUZACRXOW-IZSCHKLTSA-N
MW258.36 g/mol
LogP4.61
Rot. Bonds2

About (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

(2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 21160162) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
PubChem CID21160162
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCC[C@]12CCCCC1CC/C(=C/c1ccco1)C2=O
InChIInChI=1S/C17H22O2/c1-2-17-10-4-3-6-14(17)9-8-13(16(17)18)12-15-7-5-11-19-15/h5,7,11-12,14H,2-4,6,8-10H2,1H3/b13-12-/t14?,17-/m0/s1
InChIKeyIMWDBOUZACRXOW-IZSCHKLTSA-N
XLogP4.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7E)-7-(furan-2-ylmethylidene)-4-methyl-2-azaspiro[4.5]decane-1,6-dione
CID 101108134
(2Z)-2-(furan-2-ylmethylidene)cyclooctan-1-one
CID 177443971
2-(furan-2-ylmethylidene)-5,8a-dimethyl-6-methylidene-3,4,7,8-tetrahydronaphthalen-1-one
CID 68967979
(1S,3Z,5S,7E)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 2261789
(1R,3Z,5R)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 933207
(3Z,7Z)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 5342343
3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
CID 717827
2-(furan-2-ylmethylidene)-7-methoxy-3,4-dihydronaphthalen-1-one
CID 67619456
CID 171374623
CID 171374623
(8R,9S,13S,14S,16E)-16-(furan-2-ylmethylidene)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 53322424
(5Z)-5-(furan-2-ylmethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 177456796
(5E)-5-(furan-2-ylmethylidene)-1,3-selenazolidine-2,4-dione
CID 6448137

Frequently Asked Questions

What is the IUPAC name of (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 21160162) is (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is CC[C@]12CCCCC1CC/C(=C/c1ccco1)C2=O.
What is the InChIKey of (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The InChIKey is IMWDBOUZACRXOW-IZSCHKLTSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-17-10-4-3-6-14(17)9-8-13(16(17)18)12-15-7-5-11-19-15/h5,7,11-12,14H,2-4,6,8-10H2,1H3/b13-12-/t14?,17-/m0/s1.
What are the key properties of (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
(2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8aS)-8a-ethyl-2-(furan-2-ylmethylidene)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 21160162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).