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

C20H27NO5 — CID 46862603

IUPACdimethyl 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
SMILESC=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H27NO5/c1-12-8-14-10-13(2)16(11-15(18(23)25-3)19(24)26-4)20(14,6-5-7-21)17(22)9-12/h12,14-16H,2,5-6,8-11H2,1,3-4H3/t12-,14+,16+,20+/m1/s1
InChIKeyYUWFWQKTGBVYIK-XNGSYYAWSA-N
MW361.44 g/mol
LogP2.82
Rot. Bonds6

About 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

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 (PubChem CID 46862603) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID46862603
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namedimethyl 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
SMILESC=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H27NO5/c1-12-8-14-10-13(2)16(11-15(18(23)25-3)19(24)26-4)20(14,6-5-7-21)17(22)9-12/h12,14-16H,2,5-6,8-11H2,1,3-4H3/t12-,14+,16+,20+/m1/s1
InChIKeyYUWFWQKTGBVYIK-XNGSYYAWSA-N
XLogP2.82
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
Dimethyl 1-methylidene-2-oxo-3,3a,4,6,7,7a-hexahydroindene-5,5-dicarboxylate
CID 135018000
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
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438
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
diethyl (1R,5S,6R)-6-cyano-4-methylidenebicyclo[3.2.1]octane-2,2-dicarboxylate
CID 21681349
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,5,6,7-hexahydroindene-3a-carboxylate
CID 44222065
methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate
CID 90466993
dimethyl 2-[[(1R,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]methyl]propanedioate
CID 101519215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@@H]2C[C@@H](C)CC(=O)[C@]2(CCC#N)[C@H]1CC(C(=O)OC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is YUWFWQKTGBVYIK-XNGSYYAWSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12-8-14-10-13(2)16(11-15(18(23)25-3)19(24)26-4)20(14,6-5-7-21)17(22)9-12/h12,14-16H,2,5-6,8-11H2,1,3-4H3/t12-,14+,16+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 361.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46862603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).