(E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C61H88O8 — CID 160763849

About (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

(E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 160763849) has the molecular formula C61H88O8 and a molecular weight of 949.37 g/mol. Its IUPAC name is (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
• PubChem CID: 160763849
• Molecular Formula: C61H88O8
• Molecular Weight: 949.37 g/mol
• Exact Mass: 948.65
• IUPAC Name: (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
• SMILES: CCC(CC)(c1ccc(/C=C/C(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1.CCC(CC)(c1ccc(/C=C/C(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H]2COC(C)(C)O2)c(C)c1
• InChI: InChI=1S/C32H46O4.C29H42O4/c1-10-32(11-2,25-14-12-24(22(3)18-25)13-17-29(33)30(5,6)7)26-15-16-28(23(4)19-26)34-20-27-21-35-31(8,9)36-27;1-8-29(9-2,24-13-14-26(21(4)17-24)33-19-25(31)18-30)23-12-10-22(20(3)16-23)11-15-27(32)28(5,6)7/h12-19,27,29,33H,10-11,20-21H2,1-9H3;10-17,25,27,30-32H,8-9,18-19H2,1-7H3/b17-13+;15-11+/t27-,29?;25-,27?/m10/s1
• InChIKey: RYKPJXQJJUFCBI-GVHJYGPWSA-N
• XLogP: 12.92
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.37
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The IUPAC name of (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 160763849) is (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

What is the SMILES notation for (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The canonical SMILES for (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(CC)(c1ccc(/C=C/C(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1.CCC(CC)(c1ccc(/C=C/C(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H]2COC(C)(C)O2)c(C)c1.

What is the InChIKey of (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The InChIKey is RYKPJXQJJUFCBI-GVHJYGPWSA-N. The full InChI is InChI=1S/C32H46O4.C29H42O4/c1-10-32(11-2,25-14-12-24(22(3)18-25)13-17-29(33)30(5,6)7)26-15-16-28(23(4)19-26)34-20-27-21-35-31(8,9)36-27;1-8-29(9-2,24-13-14-26(21(4)17-24)33-19-25(31)18-30)23-12-10-22(20(3)16-23)11-15-27(32)28(5,6)7/h12-19,27,29,33H,10-11,20-21H2,1-9H3;10-17,25,27,30-32H,8-9,18-19H2,1-7H3/b17-13+;15-11+/t27-,29?;25-,27?/m10/s1.

What are the key properties of (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

(E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 949.37 g/mol, XLogP of 12.92, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 160763849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).