methyl (3aS,4R,7aS)-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

C19H23NO3 — CID 88919431

IUPACmethyl (3aS,4R,7aS)-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](O)CCC[C@@H]2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C12H17NO3.C7H6/c1-3-8-7-9-10(5-4-6-11(9)14)13(8)12(15)16-2;1-5-4-6-2-3-7(5)6/h1,8-11,14H,4-7H2,2H3;2-4H,1H3/t8?,9-,10-,11+;/m0./s1
InChIKeyHGSJXXYKGLTXQV-KCZZSGCKSA-N
MW313.40 g/mol
LogP2.97
Rot. Bonds

About methyl (3aS,4R,7aS)-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

methyl (3aS,4R,7aS)-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 88919431) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (3aS,4R,7aS)-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 Namemethyl (3aS,4R,7aS)-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 CID88919431
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl (3aS,4R,7aS)-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](O)CCC[C@@H]2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C12H17NO3.C7H6/c1-3-8-7-9-10(5-4-6-11(9)14)13(8)12(15)16-2;1-5-4-6-2-3-7(5)6/h1,8-11,14H,4-7H2,2H3;2-4H,1H3/t8?,9-,10-,11+;/m0./s1
InChIKeyHGSJXXYKGLTXQV-KCZZSGCKSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,7aS)-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 methyl (3aS,4R,7aS)-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 methyl (3aS,4R,7aS)-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 88919431) is methyl (3aS,4R,7aS)-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 methyl (3aS,4R,7aS)-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 methyl (3aS,4R,7aS)-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](O)CCC[C@@H]2N1C(=O)OC.Cc1cc2ccc1-2.
What is the InChIKey of methyl (3aS,4R,7aS)-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 HGSJXXYKGLTXQV-KCZZSGCKSA-N. The full InChI is InChI=1S/C12H17NO3.C7H6/c1-3-8-7-9-10(5-4-6-11(9)14)13(8)12(15)16-2;1-5-4-6-2-3-7(5)6/h1,8-11,14H,4-7H2,2H3;2-4H,1H3/t8?,9-,10-,11+;/m0./s1.
What are the key properties of methyl (3aS,4R,7aS)-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?
methyl (3aS,4R,7aS)-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 313.40 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aS)-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 88919431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).