ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

C14H21NO3 — CID 135041733

IUPACethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@]2(C#N)[C@@H]1CCC[C@@H]2O
InChIInChI=1S/C14H21NO3/c1-2-18-13(17)10-5-4-8-14(9-15)11(10)6-3-7-12(14)16/h10-12,16H,2-8H2,1H3/t10-,11-,12+,14-/m1/s1
InChIKeyGBEOCBYZEDHRCW-NRWUCQMLSA-N
MW251.33 g/mol
LogP2.02
Rot. Bonds2

About ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (PubChem CID 135041733) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
PubChem CID135041733
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@]2(C#N)[C@@H]1CCC[C@@H]2O
InChIInChI=1S/C14H21NO3/c1-2-18-13(17)10-5-4-8-14(9-15)11(10)6-3-7-12(14)16/h10-12,16H,2-8H2,1H3/t10-,11-,12+,14-/m1/s1
InChIKeyGBEOCBYZEDHRCW-NRWUCQMLSA-N
XLogP2.02
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,4aS,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 135041661
6-Hydroxy-5,5,8a-trimethyl-3-oxodecahydro-1-naphthalenecarbonitrile
CID 145918533
4-(4a-Hydroxy-10b-methyl-7-oxo-1,2,3,5,6,6a,8,9,10,10a-decahydrobenzo[f]chromen-3-yl)butanenitrile
CID 20372107
4-(10b-Ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,6a,8,9,10,10a-decahydrobenzo[f]chromen-3-yl)butanenitrile
CID 20372110
4-(4a-Hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
CID 70616760
4-(6a-Ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
CID 70617034
[4-(1-Cyanoheptan-4-yl)cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
CID 145815014
methyl (1R,4aS,4bS,6S,7S,8R,8aS,10aS)-7-(cyanomethyl)-8-hydroxy-1,4a,6,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 163940322
[(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127727
[(1R)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127730
methyl (2R,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate
CID 10059591
methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate
CID 10263110

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (CID 135041733) is ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@@]2(C#N)[C@@H]1CCC[C@@H]2O.
What is the InChIKey of ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The InChIKey is GBEOCBYZEDHRCW-NRWUCQMLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-18-13(17)10-5-4-8-14(9-15)11(10)6-3-7-12(14)16/h10-12,16H,2-8H2,1H3/t10-,11-,12+,14-/m1/s1.
What are the key properties of ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4aS,5S,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 135041733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).