[(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

C18H19NO6 — CID 51707039

IUPAC[(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1
InChIInChI=1S/C18H19NO6/c1-10-14(16(21)25-9-11-5-4-8-24-11)17(22)15(20)12-6-2-3-7-13(12)18(17,23)19-10/h2-3,6-7,11,19,22-23H,4-5,8-9H2,1H3/t11-,17+,18+/m0/s1
InChIKeyRADGCOZYXYTPNG-UZCIPKQKSA-N
MW345.35 g/mol
LogP0.36
Rot. Bonds3

About [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

[(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 51707039) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID51707039
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1
InChIInChI=1S/C18H19NO6/c1-10-14(16(21)25-9-11-5-4-8-24-11)17(22)15(20)12-6-2-3-7-13(12)18(17,23)19-10/h2-3,6-7,11,19,22-23H,4-5,8-9H2,1H3/t11-,17+,18+/m0/s1
InChIKeyRADGCOZYXYTPNG-UZCIPKQKSA-N
XLogP0.36
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate with MolForge

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Related Compounds

[(2S)-oxolan-2-yl]methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443722
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7080923
oxolan-2-ylmethyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312542
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 715588
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168
[(2S)-oxolan-2-yl]methyl (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1117674
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110555
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86338878
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1267428
oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2966209
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate (CID 51707039) is [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is RADGCOZYXYTPNG-UZCIPKQKSA-N. The full InChI is InChI=1S/C18H19NO6/c1-10-14(16(21)25-9-11-5-4-8-24-11)17(22)15(20)12-6-2-3-7-13(12)18(17,23)19-10/h2-3,6-7,11,19,22-23H,4-5,8-9H2,1H3/t11-,17+,18+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 51707039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).