(1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid

C26H40O8 — CID 139589920

IUPAC(1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CO
InChIInChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/b18-10+,19-9+,20-14+,21-13+/t22?,24-/m1/s1
InChIKeyLJSMEPMKRGALRR-RHTRRCSVSA-N
MW480.60 g/mol
LogP4.75
Rot. Bonds18

About (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid

(1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 139589920) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
PubChem CID139589920
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name(1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CO
InChIInChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/b18-10+,19-9+,20-14+,21-13+/t22?,24-/m1/s1
InChIKeyLJSMEPMKRGALRR-RHTRRCSVSA-N
XLogP4.75
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid (CID 139589920) is (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid is C/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CO.
What is the InChIKey of (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is LJSMEPMKRGALRR-RHTRRCSVSA-N. The full InChI is InChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/b18-10+,19-9+,20-14+,21-13+/t22?,24-/m1/s1.
What are the key properties of (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
(1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 480.60 g/mol, XLogP of 4.75, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139589920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).