(4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

C23H34O6 — CID 54017100

IUPAC(4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C1O[C@@H](C(=O)O)[C@H](C(=O)O)O1
InChIInChI=1S/C23H34O6/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)23-28-19(21(24)25)20(29-23)22(26)27/h9,11,13,19-20,23H,5-8,10,12,14H2,1-4H3,(H,24,25)(H,26,27)/t19-,20-/m1/s1
InChIKeyKWJILCRMGDBQDJ-WOJBJXKFSA-N
MW406.52 g/mol
LogP5.02
Rot. Bonds12

About (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

(4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 54017100) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID54017100
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C1O[C@@H](C(=O)O)[C@H](C(=O)O)O1
InChIInChI=1S/C23H34O6/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)23-28-19(21(24)25)20(29-23)22(26)27/h9,11,13,19-20,23H,5-8,10,12,14H2,1-4H3,(H,24,25)(H,26,27)/t19-,20-/m1/s1
InChIKeyKWJILCRMGDBQDJ-WOJBJXKFSA-N
XLogP5.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (CID 54017100) is (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is C=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C1O[C@@H](C(=O)O)[C@H](C(=O)O)O1.
What is the InChIKey of (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is KWJILCRMGDBQDJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H34O6/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)23-28-19(21(24)25)20(29-23)22(26)27/h9,11,13,19-20,23H,5-8,10,12,14H2,1-4H3,(H,24,25)(H,26,27)/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
(4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 406.52 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 54017100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).