ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate

C25H33NO7 — CID 11886352

IUPACethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4OC(=O)C[C@H]43)[C@]2(C)CO)c1
InChIInChI=1S/C25H33NO7/c1-4-31-22(29)15-6-5-7-16(12-15)26-23(30)33-20-10-11-24(2)17-13-21(28)32-18(17)8-9-19(24)25(20,3)14-27/h5-7,12,17-20,27H,4,8-11,13-14H2,1-3H3,(H,26,30)/t17-,18-,19+,20-,24+,25+/m1/s1
InChIKeyGIOUQSALZNHACY-ZUDRWYCUSA-N
MW459.54 g/mol
LogP3.92
Rot. Bonds5

About ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate

ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate (PubChem CID 11886352) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate
PubChem CID11886352
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Nameethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4OC(=O)C[C@H]43)[C@]2(C)CO)c1
InChIInChI=1S/C25H33NO7/c1-4-31-22(29)15-6-5-7-16(12-15)26-23(30)33-20-10-11-24(2)17-13-21(28)32-18(17)8-9-19(24)25(20,3)14-27/h5-7,12,17-20,27H,4,8-11,13-14H2,1-3H3,(H,26,30)/t17-,18-,19+,20-,24+,25+/m1/s1
InChIKeyGIOUQSALZNHACY-ZUDRWYCUSA-N
XLogP3.92
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate
CID 11884925
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(cyclobutylcarbamoylamino)benzoate
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ethyl 3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 4162614
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
ethyl 3-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate
CID 108800911
ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377
ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41251002
(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385870
(1R,2S,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385866

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate?
The IUPAC name of ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate (CID 11886352) is ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate?
The canonical SMILES for ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate is CCOC(=O)c1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4OC(=O)C[C@H]43)[C@]2(C)CO)c1.
What is the InChIKey of ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate?
The InChIKey is GIOUQSALZNHACY-ZUDRWYCUSA-N. The full InChI is InChI=1S/C25H33NO7/c1-4-31-22(29)15-6-5-7-16(12-15)26-23(30)33-20-10-11-24(2)17-13-21(28)32-18(17)8-9-19(24)25(20,3)14-27/h5-7,12,17-20,27H,4,8-11,13-14H2,1-3H3,(H,26,30)/t17-,18-,19+,20-,24+,25+/m1/s1.
What are the key properties of ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate?
ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate has a molecular weight of 459.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 11886352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).