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

C30H32ClNO5 — CID 40872620

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

3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 40872620) has the molecular formula C30H32ClNO5 and a molecular weight of 522.04 g/mol. Its IUPAC name is 3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• PubChem CID: 40872620
• Molecular Formula: C30H32ClNO5
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.20
• IUPAC Name: 3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• SMILES: O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H32ClNO5/c31-20-10-8-19(9-11-20)28-25-7-3-4-14-30(25,35)15-16-32(28)27(33)18-36-21-12-13-23-22-5-1-2-6-24(22)29(34)37-26(23)17-21/h8-13,17,25,28,35H,1-7,14-16,18H2/t25-,28+,30-/m0/s1
• InChIKey: VDXMGHJUADDQAF-PUFWETDBSA-N
• XLogP: 5.60
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	5.60
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-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The IUPAC name of 3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 40872620) is 3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

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

The canonical SMILES for 3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is VDXMGHJUADDQAF-PUFWETDBSA-N. The full InChI is InChI=1S/C30H32ClNO5/c31-20-10-8-19(9-11-20)28-25-7-3-4-14-30(25,35)15-16-32(28)27(33)18-36-21-12-13-23-22-5-1-2-6-24(22)29(34)37-26(23)17-21/h8-13,17,25,28,35H,1-7,14-16,18H2/t25-,28+,30-/m0/s1.

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

3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 522.04 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 40872620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).