1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone

C30H40NO4+ — CID 6572124

About 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone

1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone (PubChem CID 6572124) has the molecular formula C30H40NO4+ and a molecular weight of 478.65 g/mol. Its IUPAC name is 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
• PubChem CID: 6572124
• Molecular Formula: C30H40NO4+
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.30
• IUPAC Name: 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
• SMILES: COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[NH+](C)CC3)OCO2
• InChI: InChI=1S/C30H39NO4/c1-17-11-22-21(29(3,4)15-18(2)30(22,5)6)13-20(17)24(32)14-23-26-19(9-10-31(23)7)12-25-27(28(26)33-8)35-16-34-25/h11-13,18,23H,9-10,14-16H2,1-8H3/p+1/t18-,23-/m0/s1
• InChIKey: BHGMUXZBNIUQAD-MBSDFSHPSA-O
• XLogP: 4.71
• TPSA: 49.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone?

The IUPAC name of 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone (CID 6572124) is 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone.

What is the SMILES notation for 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone?

The canonical SMILES for 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone is COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[NH+](C)CC3)OCO2.

What is the InChIKey of 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone?

The InChIKey is BHGMUXZBNIUQAD-MBSDFSHPSA-O. The full InChI is InChI=1S/C30H39NO4/c1-17-11-22-21(29(3,4)15-18(2)30(22,5)6)13-20(17)24(32)14-23-26-19(9-10-31(23)7)12-25-27(28(26)33-8)35-16-34-25/h11-13,18,23H,9-10,14-16H2,1-8H3/p+1/t18-,23-/m0/s1.

What are the key properties of 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone?

1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone has a molecular weight of 478.65 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone is sourced from PubChem (CID 6572124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).