methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate

C18H21NO4 — CID 101471306

IUPACmethyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H]2c3ccccc3C(=O)N2C12CCCCC2
InChIInChI=1S/C18H21NO4/c1-23-16(21)18(22)11-14-12-7-3-4-8-13(12)15(20)19(14)17(18)9-5-2-6-10-17/h3-4,7-8,14,22H,2,5-6,9-11H2,1H3/t14-,18+/m1/s1
InChIKeyMAUNBQGCAQMYOD-KDOFPFPSSA-N
MW315.37 g/mol
LogP2.19
Rot. Bonds1

About methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate

methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate (PubChem CID 101471306) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate
PubChem CID101471306
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H]2c3ccccc3C(=O)N2C12CCCCC2
InChIInChI=1S/C18H21NO4/c1-23-16(21)18(22)11-14-12-7-3-4-8-13(12)15(20)19(14)17(18)9-5-2-6-10-17/h3-4,7-8,14,22H,2,5-6,9-11H2,1H3/t14-,18+/m1/s1
InChIKeyMAUNBQGCAQMYOD-KDOFPFPSSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate?
The IUPAC name of methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate (CID 101471306) is methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate.
What is the SMILES notation for methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate?
The canonical SMILES for methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate is COC(=O)[C@@]1(O)C[C@@H]2c3ccccc3C(=O)N2C12CCCCC2.
What is the InChIKey of methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate?
The InChIKey is MAUNBQGCAQMYOD-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H21NO4/c1-23-16(21)18(22)11-14-12-7-3-4-8-13(12)15(20)19(14)17(18)9-5-2-6-10-17/h3-4,7-8,14,22H,2,5-6,9-11H2,1H3/t14-,18+/m1/s1.
What are the key properties of methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate?
methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,9bR)-2-hydroxy-5-oxospiro[1,9b-dihydropyrrolo[2,1-a]isoindole-3,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 101471306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).