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

C26H42O9 — CID 139589922

IUPAC(1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C26H42O9/c1-17(2)8-7-14-26(5,34)21(27)12-11-18(3)9-6-10-19(4)13-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h8-9,13,20-21,23,27,34H,6-7,10-12,14-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b18-9+,19-13+/t20-,21-,23+,26+/m0/s1
InChIKeyZISBGTVEFCAPFP-ZFLQYMKCSA-N
MW498.61 g/mol
LogP3.94
Rot. Bonds18

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

(1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 139589922) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid
PubChem CID139589922
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C26H42O9/c1-17(2)8-7-14-26(5,34)21(27)12-11-18(3)9-6-10-19(4)13-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h8-9,13,20-21,23,27,34H,6-7,10-12,14-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b18-9+,19-13+/t20-,21-,23+,26+/m0/s1
InChIKeyZISBGTVEFCAPFP-ZFLQYMKCSA-N
XLogP3.94
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid (CID 139589922) is (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid is CC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is ZISBGTVEFCAPFP-ZFLQYMKCSA-N. The full InChI is InChI=1S/C26H42O9/c1-17(2)8-7-14-26(5,34)21(27)12-11-18(3)9-6-10-19(4)13-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h8-9,13,20-21,23,27,34H,6-7,10-12,14-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b18-9+,19-13+/t20-,21-,23+,26+/m0/s1.
What are the key properties of (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid?
(1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 498.61 g/mol, XLogP of 3.94, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139589922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).