ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate

C30H30N2O12 — CID 139194124

IUPACethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@]2([N+](=O)[O-])Oc3c(OC)cccc3[C@@H]12.CCOC(=O)C1=CC[C@]2([N+](=O)[O-])Oc3c(OC)cccc3[C@H]12
InChIInChI=1S/2C15H15NO6/c2*1-3-21-14(17)10-7-8-15(16(18)19)12(10)9-5-4-6-11(20-2)13(9)22-15/h2*4-7,12H,3,8H2,1-2H3/t2*12-,15+/m10/s1
InChIKeyHVSMXZGHWLQVNU-JBKAMFMRSA-N
MW610.57 g/mol
LogP4.07
Rot. Bonds8

About ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate

ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate (PubChem CID 139194124) has the molecular formula C30H30N2O12 and a molecular weight of 610.57 g/mol. Its IUPAC name is ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate
PubChem CID139194124
Molecular FormulaC30H30N2O12
Molecular Weight610.57 g/mol
Exact Mass610.18
IUPAC Nameethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@]2([N+](=O)[O-])Oc3c(OC)cccc3[C@@H]12.CCOC(=O)C1=CC[C@]2([N+](=O)[O-])Oc3c(OC)cccc3[C@H]12
InChIInChI=1S/2C15H15NO6/c2*1-3-21-14(17)10-7-8-15(16(18)19)12(10)9-5-4-6-11(20-2)13(9)22-15/h2*4-7,12H,3,8H2,1-2H3/t2*12-,15+/m10/s1
InChIKeyHVSMXZGHWLQVNU-JBKAMFMRSA-N
XLogP4.07
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-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

diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 976607
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate
CID 19934906
ethyl 4-(2-benzoyloxy-3-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 21291459
ethyl (2E)-2-(4-hydroxy-8-methoxy-3,4-dihydrochromen-2-ylidene)acetate
CID 102264281
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate?
The IUPAC name of ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate (CID 139194124) is ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate?
The canonical SMILES for ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate is CCOC(=O)C1=CC[C@@]2([N+](=O)[O-])Oc3c(OC)cccc3[C@@H]12.CCOC(=O)C1=CC[C@]2([N+](=O)[O-])Oc3c(OC)cccc3[C@H]12.
What is the InChIKey of ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate?
The InChIKey is HVSMXZGHWLQVNU-JBKAMFMRSA-N. The full InChI is InChI=1S/2C15H15NO6/c2*1-3-21-14(17)10-7-8-15(16(18)19)12(10)9-5-4-6-11(20-2)13(9)22-15/h2*4-7,12H,3,8H2,1-2H3/t2*12-,15+/m10/s1.
What are the key properties of ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate?
ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate has a molecular weight of 610.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 139194124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).