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

C16H23NO3 — CID 135021647

IUPACethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)C(C)(C)CC[C@H]12
InChIInChI=1S/C16H23NO3/c1-4-20-13(18)11-6-5-8-16(10-17)12(11)7-9-15(2,3)14(16)19/h11-12H,4-9H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyZEDVYOPSQDLXOW-HWWQOWPSSA-N
MW277.36 g/mol
LogP2.86
Rot. Bonds2

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

ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 135021647) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID135021647
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)C(C)(C)CC[C@H]12
InChIInChI=1S/C16H23NO3/c1-4-20-13(18)11-6-5-8-16(10-17)12(11)7-9-15(2,3)14(16)19/h11-12H,4-9H2,1-3H3/t11-,12+,16+/m0/s1
InChIKeyZEDVYOPSQDLXOW-HWWQOWPSSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (CID 135021647) is ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is CCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)C(C)(C)CC[C@H]12.
What is the InChIKey of ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is ZEDVYOPSQDLXOW-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-20-13(18)11-6-5-8-16(10-17)12(11)7-9-15(2,3)14(16)19/h11-12H,4-9H2,1-3H3/t11-,12+,16+/m0/s1.
What are the key properties of ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-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 (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 135021647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).