diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate

C30H29NO7 — CID 138985099

IUPACdiethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H]2c3ccc(OC)cc3OC(=O)[C@]2(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H29NO7/c1-4-36-27(33)30(28(34)37-5-2)24(19-12-8-6-9-13-19)29(20-14-10-7-11-15-20)25(31-30)22-17-16-21(35-3)18-23(22)38-26(29)32/h6-18,24-25,31H,4-5H2,1-3H3/t24-,25-,29-/m1/s1
InChIKeyXNRGUSKENUIGEU-ITLAICGJSA-N
MW515.56 g/mol
LogP3.85
Rot. Bonds7

About diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate

diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate (PubChem CID 138985099) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
PubChem CID138985099
Molecular FormulaC30H29NO7
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Namediethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H]2c3ccc(OC)cc3OC(=O)[C@]2(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H29NO7/c1-4-36-27(33)30(28(34)37-5-2)24(19-12-8-6-9-13-19)29(20-14-10-7-11-15-20)25(31-30)22-17-16-21(35-3)18-23(22)38-26(29)32/h6-18,24-25,31H,4-5H2,1-3H3/t24-,25-,29-/m1/s1
InChIKeyXNRGUSKENUIGEU-ITLAICGJSA-N
XLogP3.85
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate (CID 138985099) is diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@@H]2c3ccc(OC)cc3OC(=O)[C@]2(c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The InChIKey is XNRGUSKENUIGEU-ITLAICGJSA-N. The full InChI is InChI=1S/C30H29NO7/c1-4-36-27(33)30(28(34)37-5-2)24(19-12-8-6-9-13-19)29(20-14-10-7-11-15-20)25(31-30)22-17-16-21(35-3)18-23(22)38-26(29)32/h6-18,24-25,31H,4-5H2,1-3H3/t24-,25-,29-/m1/s1.
What are the key properties of diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate?
diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate has a molecular weight of 515.56 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 138985099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).