2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid

C24H34O4 — CID 127043575

IUPAC2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid
SMILESCC(=C\Cc1ccccc1)/C=C(\C)C[C@@H](C)C[C@@]1(C)C[C@@](C)(CC(=O)O)OO1
InChIInChI=1S/C24H34O4/c1-18(11-12-21-9-7-6-8-10-21)13-19(2)14-20(3)15-23(4)17-24(5,28-27-23)16-22(25)26/h6-11,13,20H,12,14-17H2,1-5H3,(H,25,26)/b18-11+,19-13+/t20-,23+,24-/m1/s1
InChIKeyKOPJTRKWLYJVCH-BJAGXJIOSA-N
MW386.53 g/mol
LogP5.88
Rot. Bonds9

About 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid

2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid (PubChem CID 127043575) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid
PubChem CID127043575
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid
SMILESCC(=C\Cc1ccccc1)/C=C(\C)C[C@@H](C)C[C@@]1(C)C[C@@](C)(CC(=O)O)OO1
InChIInChI=1S/C24H34O4/c1-18(11-12-21-9-7-6-8-10-21)13-19(2)14-20(3)15-23(4)17-24(5,28-27-23)16-22(25)26/h6-11,13,20H,12,14-17H2,1-5H3,(H,25,26)/b18-11+,19-13+/t20-,23+,24-/m1/s1
InChIKeyKOPJTRKWLYJVCH-BJAGXJIOSA-N
XLogP5.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid (CID 127043575) is 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid is CC(=C\Cc1ccccc1)/C=C(\C)C[C@@H](C)C[C@@]1(C)C[C@@](C)(CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid?
The InChIKey is KOPJTRKWLYJVCH-BJAGXJIOSA-N. The full InChI is InChI=1S/C24H34O4/c1-18(11-12-21-9-7-6-8-10-21)13-19(2)14-20(3)15-23(4)17-24(5,28-27-23)16-22(25)26/h6-11,13,20H,12,14-17H2,1-5H3,(H,25,26)/b18-11+,19-13+/t20-,23+,24-/m1/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid?
2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid has a molecular weight of 386.53 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid is sourced from PubChem (CID 127043575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).