ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

C20H25NO3 — CID 87184850

IUPACethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#CC1C[C@@H]2[C@@H](CCC[C@@H]2O)N1C(=O)OCC.Cc1cc2ccc1-2
InChIInChI=1S/C13H19NO3.C7H6/c1-3-9-8-10-11(6-5-7-12(10)15)14(9)13(16)17-4-2;1-5-4-6-2-3-7(5)6/h1,9-12,15H,4-8H2,2H3;2-4H,1H3/t9?,10-,11-,12+;/m1./s1
InChIKeyYYSMRASWQNYYLH-BUBQIOSHSA-N
MW327.42 g/mol
LogP3.36
Rot. Bonds1

About ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 87184850) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Nameethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID87184850
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#CC1C[C@@H]2[C@@H](CCC[C@@H]2O)N1C(=O)OCC.Cc1cc2ccc1-2
InChIInChI=1S/C13H19NO3.C7H6/c1-3-9-8-10-11(6-5-7-12(10)15)14(9)13(16)17-4-2;1-5-4-6-2-3-7(5)6/h1,9-12,15H,4-8H2,2H3;2-4H,1H3/t9?,10-,11-,12+;/m1./s1
InChIKeyYYSMRASWQNYYLH-BUBQIOSHSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (CID 87184850) is ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is C#CC1C[C@@H]2[C@@H](CCC[C@@H]2O)N1C(=O)OCC.Cc1cc2ccc1-2.
What is the InChIKey of ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is YYSMRASWQNYYLH-BUBQIOSHSA-N. The full InChI is InChI=1S/C13H19NO3.C7H6/c1-3-9-8-10-11(6-5-7-12(10)15)14(9)13(16)17-4-2;1-5-4-6-2-3-7(5)6/h1,9-12,15H,4-8H2,2H3;2-4H,1H3/t9?,10-,11-,12+;/m1./s1.
What are the key properties of ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 327.42 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 87184850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).