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

C14H21NO3 — CID 135041661

IUPACethyl (1R,4aS,5R,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](O)CCC[C@H]12
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-HKUMRIAESA-N
MW251.33 g/mol
LogP2.02
Rot. Bonds2

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

ethyl (1R,4aS,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (PubChem CID 135041661) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (1R,4aS,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4aS,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
PubChem CID135041661
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (1R,4aS,5R,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](O)CCC[C@H]12
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-HKUMRIAESA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4aS,5R,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,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (CID 135041661) is ethyl (1R,4aS,5R,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,5R,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,5R,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](O)CCC[C@H]12.
What is the InChIKey of ethyl (1R,4aS,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The InChIKey is GBEOCBYZEDHRCW-HKUMRIAESA-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,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
ethyl (1R,4aS,5R,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,5R,8aR)-4a-cyano-5-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 135041661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).