ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate

C16H23NO3 — CID 135021646

IUPACethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@]2(C#N)C(=O)CCCCC[C@H]12
InChIInChI=1S/C16H23NO3/c1-2-20-15(19)12-7-6-10-16(11-17)13(12)8-4-3-5-9-14(16)18/h12-13H,2-10H2,1H3/t12-,13+,16-/m0/s1
InChIKeyKHDZIUFSBHRICR-ZENOOKHLSA-N
MW277.36 g/mol
LogP3.01
Rot. Bonds2

About ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate

ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate (PubChem CID 135021646) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
PubChem CID135021646
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@]2(C#N)C(=O)CCCCC[C@H]12
InChIInChI=1S/C16H23NO3/c1-2-20-15(19)12-7-6-10-16(11-17)13(12)8-4-3-5-9-14(16)18/h12-13H,2-10H2,1H3/t12-,13+,16-/m0/s1
InChIKeyKHDZIUFSBHRICR-ZENOOKHLSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate with MolForge

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Related Compounds

Diethyl 2,3-dicyano-2-(2-oxocyclohexyl)succinate
CID 566341
Ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate
CID 11382462
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
ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020652
ethyl (1S,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020653
ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020654
Ethyl 5-bromo-2-(2-cyano-4,4-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020980
Ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020981
ethyl (3aR,4R,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135021498
ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135021645
ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135021647

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate?
The IUPAC name of ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate (CID 135021646) is ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate?
The canonical SMILES for ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate is CCOC(=O)[C@H]1CCC[C@@]2(C#N)C(=O)CCCCC[C@H]12.
What is the InChIKey of ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate?
The InChIKey is KHDZIUFSBHRICR-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-20-15(19)12-7-6-10-16(11-17)13(12)8-4-3-5-9-14(16)18/h12-13H,2-10H2,1H3/t12-,13+,16-/m0/s1.
What are the key properties of ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate?
ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate is sourced from PubChem (CID 135021646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).