ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate

C15H21NO3 — CID 135041332

IUPACethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@]2(C#N)C(=O)CCCC[C@H]12
InChIInChI=1S/C15H21NO3/c1-2-19-14(18)11-6-5-9-15(10-16)12(11)7-3-4-8-13(15)17/h11-12H,2-9H2,1H3/t11-,12+,15-/m0/s1
InChIKeyMJDYIIWKSIEBTB-ZOWXZIJZSA-N
MW263.34 g/mol
LogP2.62
Rot. Bonds2

About ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate

ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate (PubChem CID 135041332) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate
PubChem CID135041332
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@]2(C#N)C(=O)CCCC[C@H]12
InChIInChI=1S/C15H21NO3/c1-2-19-14(18)11-6-5-9-15(10-16)12(11)7-3-4-8-13(15)17/h11-12H,2-9H2,1H3/t11-,12+,15-/m0/s1
InChIKeyMJDYIIWKSIEBTB-ZOWXZIJZSA-N
XLogP2.62
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate with MolForge

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Related Compounds

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Ethyl2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 121003058
Ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
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cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate
CID 11382462
Ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate
CID 11780029
Ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate
CID 12808863
ethyl (1R,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 60166700
(4aS,5R,8aR)-5,8a-dimethyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromene-5-carbonitrile
CID 101571522
(4aS,5S,8aR)-5,8a-dimethyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromene-5-carbonitrile
CID 101573586
ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020652

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate?
The IUPAC name of ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate (CID 135041332) is ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate?
The canonical SMILES for ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate is CCOC(=O)[C@H]1CCC[C@@]2(C#N)C(=O)CCCC[C@H]12.
What is the InChIKey of ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate?
The InChIKey is MJDYIIWKSIEBTB-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-19-14(18)11-6-5-9-15(10-16)12(11)7-3-4-8-13(15)17/h11-12H,2-9H2,1H3/t11-,12+,15-/m0/s1.
What are the key properties of ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate?
ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate is sourced from PubChem (CID 135041332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).