2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid

C24H36O5 — CID 46883221

IUPAC2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid
SMILESCC(CCCCCC/C=C/c1ccccc1)C[C@@]1(C)CC[C@](O)(CC(=O)O)OO1
InChIInChI=1S/C24H36O5/c1-20(18-23(2)16-17-24(27,29-28-23)19-22(25)26)12-8-5-3-4-6-9-13-21-14-10-7-11-15-21/h7,9-11,13-15,20,27H,3-6,8,12,16-19H2,1-2H3,(H,25,26)/b13-9+/t20?,23-,24-/m1/s1
InChIKeyFQNCIZGCBWUVSG-XJCXAQTGSA-N
MW404.55 g/mol
LogP5.73
Rot. Bonds12

About 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid

2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid (PubChem CID 46883221) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid
PubChem CID46883221
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid
SMILESCC(CCCCCC/C=C/c1ccccc1)C[C@@]1(C)CC[C@](O)(CC(=O)O)OO1
InChIInChI=1S/C24H36O5/c1-20(18-23(2)16-17-24(27,29-28-23)19-22(25)26)12-8-5-3-4-6-9-13-21-14-10-7-11-15-21/h7,9-11,13-15,20,27H,3-6,8,12,16-19H2,1-2H3,(H,25,26)/b13-9+/t20?,23-,24-/m1/s1
InChIKeyFQNCIZGCBWUVSG-XJCXAQTGSA-N
XLogP5.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid (CID 46883221) is 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid is CC(CCCCCC/C=C/c1ccccc1)C[C@@]1(C)CC[C@](O)(CC(=O)O)OO1.
What is the InChIKey of 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid?
The InChIKey is FQNCIZGCBWUVSG-XJCXAQTGSA-N. The full InChI is InChI=1S/C24H36O5/c1-20(18-23(2)16-17-24(27,29-28-23)19-22(25)26)12-8-5-3-4-6-9-13-21-14-10-7-11-15-21/h7,9-11,13-15,20,27H,3-6,8,12,16-19H2,1-2H3,(H,25,26)/b13-9+/t20?,23-,24-/m1/s1.
What are the key properties of 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid?
2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid has a molecular weight of 404.55 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-3-hydroxy-6-methyl-6-[(E)-2-methyl-10-phenyldec-9-enyl]dioxan-3-yl]acetic acid is sourced from PubChem (CID 46883221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).