ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate

C18H25NO3 — CID 135019390

IUPACethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
SMILESC=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CC(=O)OCC
InChIInChI=1S/C18H25NO3/c1-4-22-17(21)11-15-13(3)10-14-8-12(2)9-16(20)18(14,15)6-5-7-19/h12,14-15H,3-6,8-11H2,1-2H3/t12-,14+,15+,18+/m1/s1
InChIKeyUGDDGYMPENSLEA-FHIHXZLISA-N
MW303.40 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate

ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate (PubChem CID 135019390) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
PubChem CID135019390
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
SMILESC=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CC(=O)OCC
InChIInChI=1S/C18H25NO3/c1-4-22-17(21)11-15-13(3)10-14-8-12(2)9-16(20)18(14,15)6-5-7-19/h12,14-15H,3-6,8-11H2,1-2H3/t12-,14+,15+,18+/m1/s1
InChIKeyUGDDGYMPENSLEA-FHIHXZLISA-N
XLogP3.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate with MolForge

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Related Compounds

[5-(5-Cyano-4-ethoxy-1-methylene-pentyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CID 10695263
methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 145972064
methyl 3-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]propanoate
CID 46862704
Ethyl 2-cyano-2-(5-isopropenyl-2-methyl-3-oxocyclo-hexyl)acetate
CID 21590493
dimethyl 2-[[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]methyl]propanedioate
CID 46862603
2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
CID 101097271
Ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,2,3,4,4a,4b,10,10a-octahydrobenzo[a]azulene-10-carboxylate
CID 122401712
methyl 2-((3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxooctahydro-3aH-inden-3a-yl)acetate
CID 164889843
ethyl 2-[(1R,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2,7-dioxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
CID 361479
Ethyl 2-[7a-(2-cyanoethyl)-5-methyl-2,7-dioxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
CID 494462
methyl (1R,3aR,7S)-4-cyano-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4-carboxylate
CID 10390033
diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 11034086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate (CID 135019390) is ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate is C=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate?
The InChIKey is UGDDGYMPENSLEA-FHIHXZLISA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-22-17(21)11-15-13(3)10-14-8-12(2)9-16(20)18(14,15)6-5-7-19/h12,14-15H,3-6,8-11H2,1-2H3/t12-,14+,15+,18+/m1/s1.
What are the key properties of ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate?
ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate has a molecular weight of 303.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate is sourced from PubChem (CID 135019390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).