ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate

C27H29NO7 — CID 135035268

IUPACethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C(C)[C@H]2[C@H]2C(=O)OC(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C27H29NO7/c1-4-34-25(31)20-15(11-10-14-8-6-5-7-9-14)21-22(27(33)35-26(21)32)18-13(2)19-17(12-16(18)20)23(29)28(3)24(19)30/h5-9,13,15,17-19,21-22H,4,10-12H2,1-3H3/t13?,15-,17-,18+,19+,21-,22+/m0/s1
InChIKeyGNPKLTDWBLFRLG-MPZKYHEUSA-N
MW479.53 g/mol
LogP2.31
Rot. Bonds5

About ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate

ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate (PubChem CID 135035268) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate
PubChem CID135035268
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Nameethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C(C)[C@H]2[C@H]2C(=O)OC(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C27H29NO7/c1-4-34-25(31)20-15(11-10-14-8-6-5-7-9-14)21-22(27(33)35-26(21)32)18-13(2)19-17(12-16(18)20)23(29)28(3)24(19)30/h5-9,13,15,17-19,21-22H,4,10-12H2,1-3H3/t13?,15-,17-,18+,19+,21-,22+/m0/s1
InChIKeyGNPKLTDWBLFRLG-MPZKYHEUSA-N
XLogP2.31
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate with MolForge

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Related Compounds

methyl 2-(1-methoxy-1-oxobutan-2-yl)-4-oxo-6a,7,12,12a-tetrahydro-6H-naphtho[2,3-a]indolizine-1-carboxylate
CID 10363294
ethyl (3aS,4R,6aS,9aR,10aS,10bR)-2,8,10-trimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135034627
5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate
CID 135034628
ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate
CID 135034630
ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135035502
ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135035503
ethyl (3aR,4R,6aR,9aS,10S,10aR,10bS)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 139095024
ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
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CID 24141190
ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate?
The IUPAC name of ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate (CID 135035268) is ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate is CCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C(C)[C@H]2[C@H]2C(=O)OC(=O)[C@H]2[C@H]1CCc1ccccc1.
What is the InChIKey of ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate?
The InChIKey is GNPKLTDWBLFRLG-MPZKYHEUSA-N. The full InChI is InChI=1S/C27H29NO7/c1-4-34-25(31)20-15(11-10-14-8-6-5-7-9-14)21-22(27(33)35-26(21)32)18-13(2)19-17(12-16(18)20)23(29)28(3)24(19)30/h5-9,13,15,17-19,21-22H,4,10-12H2,1-3H3/t13?,15-,17-,18+,19+,21-,22+/m0/s1.
What are the key properties of ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate?
ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate is sourced from PubChem (CID 135035268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).