2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid

C26H42O4 — CID 127043574

IUPAC2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid
SMILESC[C@H](CCCCCCCCCc1ccccc1)C[C@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1
InChIInChI=1S/C26H42O4/c1-21(19-26(3)20-22(2)24(29-30-26)18-25(27)28)14-10-7-5-4-6-8-11-15-23-16-12-9-13-17-23/h9,12-13,16-17,21-22,24H,4-8,10-11,14-15,18-20H2,1-3H3,(H,27,28)/t21-,22+,24+,26-/m1/s1
InChIKeyGMTBZACDABXTKT-CDTXBXJGSA-N
MW418.62 g/mol
LogP6.97
Rot. Bonds14

About 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid

2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid (PubChem CID 127043574) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid
PubChem CID127043574
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid
SMILESC[C@H](CCCCCCCCCc1ccccc1)C[C@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1
InChIInChI=1S/C26H42O4/c1-21(19-26(3)20-22(2)24(29-30-26)18-25(27)28)14-10-7-5-4-6-8-11-15-23-16-12-9-13-17-23/h9,12-13,16-17,21-22,24H,4-8,10-11,14-15,18-20H2,1-3H3,(H,27,28)/t21-,22+,24+,26-/m1/s1
InChIKeyGMTBZACDABXTKT-CDTXBXJGSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid (CID 127043574) is 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid is C[C@H](CCCCCCCCCc1ccccc1)C[C@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid?
The InChIKey is GMTBZACDABXTKT-CDTXBXJGSA-N. The full InChI is InChI=1S/C26H42O4/c1-21(19-26(3)20-22(2)24(29-30-26)18-25(27)28)14-10-7-5-4-6-8-11-15-23-16-12-9-13-17-23/h9,12-13,16-17,21-22,24H,4-8,10-11,14-15,18-20H2,1-3H3,(H,27,28)/t21-,22+,24+,26-/m1/s1.
What are the key properties of 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid?
2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid has a molecular weight of 418.62 g/mol, XLogP of 6.97, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid is sourced from PubChem (CID 127043574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).