diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate

C31H31NO6 — CID 138985106

IUPACdiethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H]2c3ccccc3OC(=O)[C@]2(c2cccc(C)c2)[C@H]1c1cccc(C)c1
InChIInChI=1S/C31H31NO6/c1-5-36-28(34)31(29(35)37-6-2)25(21-13-9-11-19(3)17-21)30(22-14-10-12-20(4)18-22)26(32-31)23-15-7-8-16-24(23)38-27(30)33/h7-18,25-26,32H,5-6H2,1-4H3/t25-,26-,30-/m1/s1
InChIKeyWCIBWKVXTBKBSB-VOKYQHOCSA-N
MW513.59 g/mol
LogP4.45
Rot. Bonds6

About diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate

diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate (PubChem CID 138985106) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
PubChem CID138985106
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Namediethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H]2c3ccccc3OC(=O)[C@]2(c2cccc(C)c2)[C@H]1c1cccc(C)c1
InChIInChI=1S/C31H31NO6/c1-5-36-28(34)31(29(35)37-6-2)25(21-13-9-11-19(3)17-21)30(22-14-10-12-20(4)18-22)26(32-31)23-15-7-8-16-24(23)38-27(30)33/h7-18,25-26,32H,5-6H2,1-4H3/t25-,26-,30-/m1/s1
InChIKeyWCIBWKVXTBKBSB-VOKYQHOCSA-N
XLogP4.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 138985099
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diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate (CID 138985106) is diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@@H]2c3ccccc3OC(=O)[C@]2(c2cccc(C)c2)[C@H]1c1cccc(C)c1.
What is the InChIKey of diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The InChIKey is WCIBWKVXTBKBSB-VOKYQHOCSA-N. The full InChI is InChI=1S/C31H31NO6/c1-5-36-28(34)31(29(35)37-6-2)25(21-13-9-11-19(3)17-21)30(22-14-10-12-20(4)18-22)26(32-31)23-15-7-8-16-24(23)38-27(30)33/h7-18,25-26,32H,5-6H2,1-4H3/t25-,26-,30-/m1/s1.
What are the key properties of diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate has a molecular weight of 513.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 138985106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).