[(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate

C13H17NO3 — CID 51055178

IUPAC[(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@]2(C)[C@H](C#N)CC(=O)[C@@H]12
InChIInChI=1S/C13H17NO3/c1-8(15)17-11-4-3-5-13(2)9(7-14)6-10(16)12(11)13/h9,11-12H,3-6H2,1-2H3/t9-,11-,12-,13-/m0/s1
InChIKeyRZWCHEPTORBANE-BQUFFADESA-N
MW235.28 g/mol
LogP1.84
Rot. Bonds1

About [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate

[(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate (PubChem CID 51055178) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
PubChem CID51055178
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@]2(C)[C@H](C#N)CC(=O)[C@@H]12
InChIInChI=1S/C13H17NO3/c1-8(15)17-11-4-3-5-13(2)9(7-14)6-10(16)12(11)13/h9,11-12H,3-6H2,1-2H3/t9-,11-,12-,13-/m0/s1
InChIKeyRZWCHEPTORBANE-BQUFFADESA-N
XLogP1.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 101153674
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
[(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
CID 14562423
[(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-acetyl-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
CID 176384466
[(1R,3aR,4S,7aS)-7a-cyano-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 10543649
methyl (1R,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate
CID 11943856
methyl (1R,4aR,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate
CID 11943857
methyl (1S,4aS,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate
CID 11943858
methyl (1S,4aR,4bR,8aR,9aR)-8a-cyano-1,4a-dimethyl-7-oxo-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1-carboxylate
CID 11943859
dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate
CID 25111838

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
The IUPAC name of [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate (CID 51055178) is [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate is CC(=O)O[C@H]1CCC[C@@]2(C)[C@H](C#N)CC(=O)[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
The InChIKey is RZWCHEPTORBANE-BQUFFADESA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(15)17-11-4-3-5-13(2)9(7-14)6-10(16)12(11)13/h9,11-12H,3-6H2,1-2H3/t9-,11-,12-,13-/m0/s1.
What are the key properties of [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
[(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate has a molecular weight of 235.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aS)-1-cyano-7a-methyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate is sourced from PubChem (CID 51055178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).