(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

C21H19NO6 — CID 1038399

IUPAC(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)N[C@]3(O)c4ccccc4C(=O)[C@@]23O)cc1
InChIInChI=1S/C21H19NO6/c1-12-17(19(24)28-11-13-7-9-14(27-2)10-8-13)20(25)18(23)15-5-3-4-6-16(15)21(20,26)22-12/h3-10,22,25-26H,11H2,1-2H3/t20-,21-/m0/s1
InChIKeyZUEYBYRVQDTOJE-SFTDATJTSA-N
MW381.38 g/mol
LogP1.39
Rot. Bonds4

About (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 1038399) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID1038399
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)N[C@]3(O)c4ccccc4C(=O)[C@@]23O)cc1
InChIInChI=1S/C21H19NO6/c1-12-17(19(24)28-11-13-7-9-14(27-2)10-8-13)20(25)18(23)15-5-3-4-6-16(15)21(20,26)22-12/h3-10,22,25-26H,11H2,1-2H3/t20-,21-/m0/s1
InChIKeyZUEYBYRVQDTOJE-SFTDATJTSA-N
XLogP1.39
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
CID 5137967
(4-methoxyphenyl)methyl 9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 72714500
(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile
CID 682504
(4-methoxyphenyl)methyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312514
(4-methoxyphenyl)methyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412563
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312519
(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351109
(4-methoxyphenyl)methyl 4-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71551245
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060716
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate (CID 1038399) is (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate is COc1ccc(COC(=O)C2=C(C)N[C@]3(O)c4ccccc4C(=O)[C@@]23O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is ZUEYBYRVQDTOJE-SFTDATJTSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12-17(19(24)28-11-13-7-9-14(27-2)10-8-13)20(25)18(23)15-5-3-4-6-16(15)21(20,26)22-12/h3-10,22,25-26H,11H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 1038399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).