(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol

C28H42O4 — CID 102573858

About (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol

(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol (PubChem CID 102573858) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
• PubChem CID: 102573858
• Molecular Formula: C28H42O4
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.31
• IUPAC Name: (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
• SMILES: CCC(CC)(c1ccc(C[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C28H42O4/c1-8-28(9-2,22-11-10-21(19(3)14-22)16-24(30)17-29)23-12-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,24,26,29-31H,8-9,16-18H2,1-7H3/t24-,26-/m0/s1
• InChIKey: MHMRGRYRYQHYEV-AHWVRZQESA-N
• XLogP: 5.09
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol?

The IUPAC name of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol (CID 102573858) is (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol is CCC(CC)(c1ccc(C[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1.

What is the InChIKey of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol?

The InChIKey is MHMRGRYRYQHYEV-AHWVRZQESA-N. The full InChI is InChI=1S/C28H42O4/c1-8-28(9-2,22-11-10-21(19(3)14-22)16-24(30)17-29)23-12-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,24,26,29-31H,8-9,16-18H2,1-7H3/t24-,26-/m0/s1.

What are the key properties of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol?

(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol has a molecular weight of 442.64 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol is sourced from PubChem (CID 102573858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).