ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate

C16H23NO3 — CID 135020654

IUPACethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@]2(C#N)C(=O)CC(C)(C)C[C@H]12
InChIInChI=1S/C16H23NO3/c1-4-20-14(19)11-6-5-7-16(10-17)12(11)8-15(2,3)9-13(16)18/h11-12H,4-9H2,1-3H3/t11-,12-,16-/m1/s1
InChIKeyWZSOULIEXJVZKS-XHBSWPGZSA-N
MW277.36 g/mol
LogP2.86
Rot. Bonds2

About ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate

ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 135020654) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID135020654
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@]2(C#N)C(=O)CC(C)(C)C[C@H]12
InChIInChI=1S/C16H23NO3/c1-4-20-14(19)11-6-5-7-16(10-17)12(11)8-15(2,3)9-13(16)18/h11-12H,4-9H2,1-3H3/t11-,12-,16-/m1/s1
InChIKeyWZSOULIEXJVZKS-XHBSWPGZSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 70682534
Methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 12825557
cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate
CID 11382462
ethyl (1R,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 60166700
ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020652
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,2R,3S,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
CID 135020655
ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
CID 135020656
Ethyl 5-bromo-2-(2-cyano-4,4-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020980
Ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020981
ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate
CID 135021149
ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135021645

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate (CID 135020654) is ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@]2(C#N)C(=O)CC(C)(C)C[C@H]12.
What is the InChIKey of ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is WZSOULIEXJVZKS-XHBSWPGZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-20-14(19)11-6-5-7-16(10-17)12(11)8-15(2,3)9-13(16)18/h11-12H,4-9H2,1-3H3/t11-,12-,16-/m1/s1.
What are the key properties of ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 135020654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).