methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate

C16H23NO3 — CID 164889843

IUPACmethyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)[C@@H](C)C2
InChIInChI=1S/C16H23NO3/c1-10-7-16(8-13(19)20-4)6-5-12(18)14(16)15(3,9-17)11(10)2/h10-11,14H,5-8H2,1-4H3/t10-,11+,14-,15+,16+/m0/s1
InChIKeyFTLKSJUFXOTDCO-GRIRQICOSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds2

About methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate

methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate (PubChem CID 164889843) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate
PubChem CID164889843
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)[C@@H](C)C2
InChIInChI=1S/C16H23NO3/c1-10-7-16(8-13(19)20-4)6-5-12(18)14(16)15(3,9-17)11(10)2/h10-11,14H,5-8H2,1-4H3/t10-,11+,14-,15+,16+/m0/s1
InChIKeyFTLKSJUFXOTDCO-GRIRQICOSA-N
XLogP2.72
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate with MolForge

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Related Compounds

methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-15-acetyl-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 145975064
methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate
CID 146260774
methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
CID 10987512
Methyl 3-oxo-4beta-(2-cyanoethyl)cholan-24-oate
CID 133064934
methyl 3-[(3aR,6R,7aS)-6-methyl-2,4-dioxo-1,3,5,6,7,7a-hexahydroinden-3a-yl]propanoate
CID 134965942
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
ethyl (1S,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020653
ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020654
ethyl (3aR,4R,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135021498
ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135041379
ethyl (3aS,7aR)-4-cyano-1-methyl-1,2,3,3a,5,6,7,7a-octahydroindene-4-carboxylate
CID 135067263
(9R,15R)-Methyl 3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethylperhydrocyclopenta[a]phenanthrene-13-carboxylate
CID 139072090

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
The IUPAC name of methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate (CID 164889843) is methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate is COC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)[C@@H](C)C2.
What is the InChIKey of methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
The InChIKey is FTLKSJUFXOTDCO-GRIRQICOSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-7-16(8-13(19)20-4)6-5-12(18)14(16)15(3,9-17)11(10)2/h10-11,14H,5-8H2,1-4H3/t10-,11+,14-,15+,16+/m0/s1.
What are the key properties of methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate?
methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate has a molecular weight of 277.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxo-2,3,4,5,6,7a-hexahydroinden-3a-yl]acetate is sourced from PubChem (CID 164889843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).