ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate

C17H19NO2 — CID 135013478

IUPACethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate
SMILESCCOC(=O)[C@@H]1C2=C(C=CCC=C2)[C@@]2(C#N)CCC[C@@H]12
InChIInChI=1S/C17H19NO2/c1-2-20-16(19)15-12-7-4-3-5-8-13(12)17(11-18)10-6-9-14(15)17/h4-5,7-8,14-15H,2-3,6,9-10H2,1H3/t14-,15+,17-/m0/s1
InChIKeyWLXDZSOZDDNLQQ-UXLLHSPISA-N
MW269.34 g/mol
LogP3.30
Rot. Bonds2

About ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate

ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate (PubChem CID 135013478) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate
PubChem CID135013478
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate
SMILESCCOC(=O)[C@@H]1C2=C(C=CCC=C2)[C@@]2(C#N)CCC[C@@H]12
InChIInChI=1S/C17H19NO2/c1-2-20-16(19)15-12-7-4-3-5-8-13(12)17(11-18)10-6-9-14(15)17/h4-5,7-8,14-15H,2-3,6,9-10H2,1H3/t14-,15+,17-/m0/s1
InChIKeyWLXDZSOZDDNLQQ-UXLLHSPISA-N
XLogP3.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate?
The IUPAC name of ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate (CID 135013478) is ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate.
What is the SMILES notation for ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate?
The canonical SMILES for ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate is CCOC(=O)[C@@H]1C2=C(C=CCC=C2)[C@@]2(C#N)CCC[C@@H]12.
What is the InChIKey of ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate?
The InChIKey is WLXDZSOZDDNLQQ-UXLLHSPISA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-20-16(19)15-12-7-4-3-5-8-13(12)17(11-18)10-6-9-14(15)17/h4-5,7-8,14-15H,2-3,6,9-10H2,1H3/t14-,15+,17-/m0/s1.
What are the key properties of ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate?
ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate is sourced from PubChem (CID 135013478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).