ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

C21H21NO6 — CID 15364123

IUPACethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CNC2=O
InChIInChI=1S/C21H21NO6/c1-2-26-18(24)19-13-20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)27-28-21(19,25)14-22-17(19)23/h3-12,25H,2,13-14H2,1H3,(H,22,23)/t19-,21+/m1/s1
InChIKeyTVBZQSCOHPQFRG-CTNGQTDRSA-N
MW383.40 g/mol
LogP1.65
Rot. Bonds4

About ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15364123) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15364123
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Nameethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CNC2=O
InChIInChI=1S/C21H21NO6/c1-2-26-18(24)19-13-20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)27-28-21(19,25)14-22-17(19)23/h3-12,25H,2,13-14H2,1H3,(H,22,23)/t19-,21+/m1/s1
InChIKeyTVBZQSCOHPQFRG-CTNGQTDRSA-N
XLogP1.65
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364115
ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
CID 10067601
ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364093
trans-ethyl (1S,2S)-1,2-diphenyl-2-trimethylsilylcyclopropane-1-carboxylate
CID 132516898
ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
CID 10885390
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
CID 11514306
ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
CID 10332326
ethyl (1R)-1-benzyl-2,2-diphenylcyclopropane-1-carboxylate
CID 166441676
ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
CID 101086242
ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate
CID 12662441

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 15364123) is ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CNC2=O.
What is the InChIKey of ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is TVBZQSCOHPQFRG-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H21NO6/c1-2-26-18(24)19-13-20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)27-28-21(19,25)14-22-17(19)23/h3-12,25H,2,13-14H2,1H3,(H,22,23)/t19-,21+/m1/s1.
What are the key properties of ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 15364123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).