ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

C23H25NO6 — CID 134787011

IUPACethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)cc2)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C23H25NO6/c1-4-29-23(26)18-13-24(20(25)11-14-5-7-15(27-2)8-6-14)21-17-10-9-16(28-3)12-19(17)30-22(18)21/h5-10,12,18,21-22H,4,11,13H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyCKYQADVBZUYYHM-COPCDDAFSA-N
MW411.45 g/mol
LogP2.77
Rot. Bonds6

About ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134787011) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134787011
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Nameethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)cc2)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C23H25NO6/c1-4-29-23(26)18-13-24(20(25)11-14-5-7-15(27-2)8-6-14)21-17-10-9-16(28-3)12-19(17)30-22(18)21/h5-10,12,18,21-22H,4,11,13H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyCKYQADVBZUYYHM-COPCDDAFSA-N
XLogP2.77
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134787011) is ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)cc2)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is CKYQADVBZUYYHM-COPCDDAFSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-29-23(26)18-13-24(20(25)11-14-5-7-15(27-2)8-6-14)21-17-10-9-16(28-3)12-19(17)30-22(18)21/h5-10,12,18,21-22H,4,11,13H2,1-3H3/t18-,21+,22+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-6-methoxy-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134787011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).