ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate

C18H19NO3 — CID 122401712

IUPACethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C2=CC=CC=C[C@@H]2[C@@H]2CCC(=O)C[C@@H]21
InChIInChI=1S/C18H19NO3/c1-2-22-17(21)18(11-19)15-7-5-3-4-6-13(15)14-9-8-12(20)10-16(14)18/h3-7,13-14,16H,2,8-10H2,1H3/t13-,14+,16+,18+/m1/s1
InChIKeyXHDAIMOHBVJCAL-OAOQPFQOSA-N
MW297.35 g/mol
LogP2.73
Rot. Bonds2

About ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate

ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate (PubChem CID 122401712) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate
PubChem CID122401712
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C2=CC=CC=C[C@@H]2[C@@H]2CCC(=O)C[C@@H]21
InChIInChI=1S/C18H19NO3/c1-2-22-17(21)18(11-19)15-7-5-3-4-6-13(15)14-9-8-12(20)10-16(14)18/h3-7,13-14,16H,2,8-10H2,1H3/t13-,14+,16+,18+/m1/s1
InChIKeyXHDAIMOHBVJCAL-OAOQPFQOSA-N
XLogP2.73
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate?
The IUPAC name of ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate (CID 122401712) is ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate.
What is the SMILES notation for ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate?
The canonical SMILES for ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate is CCOC(=O)[C@@]1(C#N)C2=CC=CC=C[C@@H]2[C@@H]2CCC(=O)C[C@@H]21.
What is the InChIKey of ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate?
The InChIKey is XHDAIMOHBVJCAL-OAOQPFQOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-22-17(21)18(11-19)15-7-5-3-4-6-13(15)14-9-8-12(20)10-16(14)18/h3-7,13-14,16H,2,8-10H2,1H3/t13-,14+,16+,18+/m1/s1.
What are the key properties of ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate?
ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,4bR,10R,10aS)-10-cyano-2-oxo-1,3,4,4a,4b,10a-hexahydrobenzo[a]azulene-10-carboxylate is sourced from PubChem (CID 122401712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).