2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid

C24H42O5 — CID 74052036

About 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid

2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 74052036) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid
• PubChem CID: 74052036
• Molecular Formula: C24H42O5
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.30
• IUPAC Name: 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid
• SMILES: CC1CCC2(O)C(C)(C)CCCC2(C)C1CCC1(C)CCC(C(C)C(=O)O)OO1
• InChI: InChI=1S/C24H42O5/c1-16-8-15-24(27)21(3,4)11-7-12-23(24,6)18(16)9-13-22(5)14-10-19(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26)
• InChIKey: PBSILNSNUMTUJG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid?

The IUPAC name of 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 74052036) is 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid.

What is the SMILES notation for 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid?

The canonical SMILES for 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid is CC1CCC2(O)C(C)(C)CCCC2(C)C1CCC1(C)CCC(C(C)C(=O)O)OO1.

What is the InChIKey of 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid?

The InChIKey is PBSILNSNUMTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5/c1-16-8-15-24(27)21(3,4)11-7-12-23(24,6)18(16)9-13-22(5)14-10-19(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26).

What are the key properties of 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid?

2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 410.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 74052036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).