3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C26H33NO5 — CID 40872522

About 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 40872522) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• PubChem CID: 40872522
• Molecular Formula: C26H33NO5
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.24
• IUPAC Name: 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• SMILES: CC[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1
• InChI: InChI=1S/C26H33NO5/c1-2-22(24(28)27-14-13-26(30)12-6-5-7-17(26)16-27)31-18-10-11-20-19-8-3-4-9-21(19)25(29)32-23(20)15-18/h10-11,15,17,22,30H,2-9,12-14,16H2,1H3/t17-,22+,26-/m0/s1
• InChIKey: MICDTNYKBXNWCV-RRFXTLBOSA-N
• XLogP: 3.98
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The IUPAC name of 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 40872522) is 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

What is the SMILES notation for 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The canonical SMILES for 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1.

What is the InChIKey of 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The InChIKey is MICDTNYKBXNWCV-RRFXTLBOSA-N. The full InChI is InChI=1S/C26H33NO5/c1-2-22(24(28)27-14-13-26(30)12-6-5-7-17(26)16-27)31-18-10-11-20-19-8-3-4-9-21(19)25(29)32-23(20)15-18/h10-11,15,17,22,30H,2-9,12-14,16H2,1H3/t17-,22+,26-/m0/s1.

What are the key properties of 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 439.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 40872522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).