[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate

C25H31NO7 — CID 160749315

About [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate

[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate (PubChem CID 160749315) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate.

Molecular Properties

• Compound Name: [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate
• PubChem CID: 160749315
• Molecular Formula: C25H31NO7
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.21
• IUPAC Name: [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate
• SMILES: C[C@H](CC(=O)C[C@@H](C)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
• InChI: InChI=1S/C25H31NO7/c1-13(10-16(28)11-14(2)27)23(30)32-18-6-7-25(31)19-12-15-4-5-17(29)21-20(15)24(25,22(18)33-21)8-9-26(19)3/h4-6,13-14,19,22,27,29,31H,7-12H2,1-3H3/t13-,14-,19-,22?,24?,25-/m1/s1
• InChIKey: XRRCFPFNDHPFLD-LNGIAUJHSA-N
• XLogP: 1.58
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate?

The IUPAC name of [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate (CID 160749315) is [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate.

What is the SMILES notation for [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate?

The canonical SMILES for [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate is C[C@H](CC(=O)C[C@@H](C)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5.

What is the InChIKey of [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate?

The InChIKey is XRRCFPFNDHPFLD-LNGIAUJHSA-N. The full InChI is InChI=1S/C25H31NO7/c1-13(10-16(28)11-14(2)27)23(30)32-18-6-7-25(31)19-12-15-4-5-17(29)21-20(15)24(25,22(18)33-21)8-9-26(19)3/h4-6,13-14,19,22,27,29,31H,7-12H2,1-3H3/t13-,14-,19-,22?,24?,25-/m1/s1.

What are the key properties of [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate?

[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate has a molecular weight of 457.52 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate is sourced from PubChem (CID 160749315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).