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

C26H42O9 — CID 139589923

IUPAC(1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid
SMILESC/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C26H42O9/c1-17(8-6-10-18(2)12-13-21(27)26(4,5)34)9-7-11-19(3)14-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h9-10,14,20-21,23,27,34H,6-8,11-13,15-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b17-9+,18-10+,19-14+/t20?,21-,23+/m0/s1
InChIKeyDPCUSWYDKNTEFG-XSASTSCJSA-N
MW498.61 g/mol
LogP3.94
Rot. Bonds18

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

(1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 139589923) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid
PubChem CID139589923
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid
SMILESC/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C26H42O9/c1-17(8-6-10-18(2)12-13-21(27)26(4,5)34)9-7-11-19(3)14-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h9-10,14,20-21,23,27,34H,6-8,11-13,15-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b17-9+,18-10+,19-14+/t20?,21-,23+/m0/s1
InChIKeyDPCUSWYDKNTEFG-XSASTSCJSA-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,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid (CID 139589923) is (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid is C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CC/C=C(\C)CC[C@H](O)C(C)(C)O.
What is the InChIKey of (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is DPCUSWYDKNTEFG-XSASTSCJSA-N. The full InChI is InChI=1S/C26H42O9/c1-17(8-6-10-18(2)12-13-21(27)26(4,5)34)9-7-11-19(3)14-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h9-10,14,20-21,23,27,34H,6-8,11-13,15-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b17-9+,18-10+,19-14+/t20?,21-,23+/m0/s1.
What are the key properties of (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
(1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-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,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139589923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).