3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid

C21H34O7 — CID 171115202

IUPAC3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+
InChIKeyGNEHABOQLSVVFN-YFVJMOTDSA-N
MW398.50 g/mol
LogP2.31
Rot. Bonds10

About 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid (PubChem CID 171115202) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
PubChem CID171115202
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+
InChIKeyGNEHABOQLSVVFN-YFVJMOTDSA-N
XLogP2.31
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.31
H-Bond Donors ≤ 54
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 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid (CID 171115202) is 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
The InChIKey is GNEHABOQLSVVFN-YFVJMOTDSA-N. The full InChI is InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+.
What are the key properties of 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171115202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).