methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate

C15H19NO4 — CID 135024057

IUPACmethyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC[C@@]2(C#N)C(=O)CCCCC[C@H]12
InChIInChI=1S/C15H19NO4/c1-20-14(19)13-10-5-3-2-4-6-12(18)15(10,9-16)8-7-11(13)17/h10,13H,2-8H2,1H3/t10-,13-,15+/m1/s1
InChIKeyAVWQLCOFDQDAJL-YVLXSGLVSA-N
MW277.32 g/mol
LogP1.80
Rot. Bonds1

About methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate

methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate (PubChem CID 135024057) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate
PubChem CID135024057
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC[C@@]2(C#N)C(=O)CCCCC[C@H]12
InChIInChI=1S/C15H19NO4/c1-20-14(19)13-10-5-3-2-4-6-12(18)15(10,9-16)8-7-11(13)17/h10,13H,2-8H2,1H3/t10-,13-,15+/m1/s1
InChIKeyAVWQLCOFDQDAJL-YVLXSGLVSA-N
XLogP1.80
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate (CID 135024057) is methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate is COC(=O)[C@H]1C(=O)CC[C@@]2(C#N)C(=O)CCCCC[C@H]12.
What is the InChIKey of methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate?
The InChIKey is AVWQLCOFDQDAJL-YVLXSGLVSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-14(19)13-10-5-3-2-4-6-12(18)15(10,9-16)8-7-11(13)17/h10,13H,2-8H2,1H3/t10-,13-,15+/m1/s1.
What are the key properties of methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate?
methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate is sourced from PubChem (CID 135024057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).