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

C18H25NO3 — CID 46862704

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

About 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

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 (PubChem CID 46862704) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]propanoate
PubChem CID46862704
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 3-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]propanoate
SMILESC=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CCC(=O)OC
InChIInChI=1S/C18H25NO3/c1-12-9-14-11-13(2)15(5-6-17(21)22-3)18(14,7-4-8-19)16(20)10-12/h12,14-15H,2,4-7,9-11H2,1,3H3/t12-,14+,15+,18+/m1/s1
InChIKeyZJPYZQYEQVJFJH-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 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 with MolForge

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Launch Full Analysis

Related Compounds

[5-(5-Cyano-1-methylene-pentyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CID 10621802
[5-(5-Cyano-4-ethoxy-1-methylene-pentyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CID 10695263
[5-(5-Cyano-1-methyl-pent-1-enyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CID 10835677
2-[(1R,3aS,4R,5S,7aR)-5-[(E)-6-cyanohex-2-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 44381382
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 (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
CID 134853725
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 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
methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate
CID 11055015
methyl (2R)-2-cyano-2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
CID 21632454
methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
CID 11002426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CCC(=O)OC.
What is the InChIKey of 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?
The InChIKey is ZJPYZQYEQVJFJH-FHIHXZLISA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-9-14-11-13(2)15(5-6-17(21)22-3)18(14,7-4-8-19)16(20)10-12/h12,14-15H,2,4-7,9-11H2,1,3H3/t12-,14+,15+,18+/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 46862704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).