(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H32O4 — CID 147922499

About (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 147922499) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 147922499
• Molecular Formula: C25H32O4
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.23
• IUPAC Name: (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2ccccc2c(C2=CC(C)(C)CCC2O)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H32O4/c1-15-13-16-9-7-8-10-17(16)21(18-14-25(5,6)12-11-19(18)26)20(15)22(23(27)28)29-24(2,3)4/h7-10,13-14,19,22,26H,11-12H2,1-6H3,(H,27,28)/t19?,22-/m0/s1
• InChIKey: IIHPEJVAYQOIOW-BPARTEKVSA-N
• XLogP: 5.65
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 147922499) is (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2ccccc2c(C2=CC(C)(C)CCC2O)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is IIHPEJVAYQOIOW-BPARTEKVSA-N. The full InChI is InChI=1S/C25H32O4/c1-15-13-16-9-7-8-10-17(16)21(18-14-25(5,6)12-11-19(18)26)20(15)22(23(27)28)29-24(2,3)4/h7-10,13-14,19,22,26H,11-12H2,1-6H3,(H,27,28)/t19?,22-/m0/s1.

What are the key properties of (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 396.53 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 147922499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).