(1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol

C31H44NO4+ — CID 40915413

About (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol

(1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol (PubChem CID 40915413) has the molecular formula C31H44NO4+ and a molecular weight of 494.70 g/mol. Its IUPAC name is (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
• PubChem CID: 40915413
• Molecular Formula: C31H44NO4+
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.33
• IUPAC Name: (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
• SMILES: COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2
• InChI: InChI=1S/C31H44NO4/c1-18-12-23-22(30(3,4)16-19(2)31(23,5)6)14-21(18)25(33)15-24-27-20(10-11-32(24,7)8)13-26-28(29(27)34-9)36-17-35-26/h12-14,19,24-25,33H,10-11,15-17H2,1-9H3/q+1/t19-,24+,25-/m0/s1
• InChIKey: DOTASAVNOLKOGW-OWAUWMPXSA-N
• XLogP: 6.12
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol?

The IUPAC name of (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol (CID 40915413) is (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol.

What is the SMILES notation for (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol?

The canonical SMILES for (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol is COc1c2c(cc3c1[C@@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2.

What is the InChIKey of (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol?

The InChIKey is DOTASAVNOLKOGW-OWAUWMPXSA-N. The full InChI is InChI=1S/C31H44NO4/c1-18-12-23-22(30(3,4)16-19(2)31(23,5)6)14-21(18)25(33)15-24-27-20(10-11-32(24,7)8)13-26-28(29(27)34-9)36-17-35-26/h12-14,19,24-25,33H,10-11,15-17H2,1-9H3/q+1/t19-,24+,25-/m0/s1.

What are the key properties of (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol?

(1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol has a molecular weight of 494.70 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol is sourced from PubChem (CID 40915413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).