2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol

C20H38O7 — CID 15895325

IUPAC2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol
SMILESC=CC(C)(O)C(O)CC(OC(CC(O)C(C)(O)C=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C20H38O7/c1-9-19(7,25)13(21)11-15(17(3,4)23)27-16(18(5,6)24)12-14(22)20(8,26)10-2/h9-10,13-16,21-26H,1-2,11-12H2,3-8H3
InChIKeyAFYKJKWLNLIKRG-UHFFFAOYSA-N
MW390.52 g/mol
LogP0.66
Rot. Bonds12

About 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol

2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol (PubChem CID 15895325) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol.

Molecular Properties

Compound Name2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol
PubChem CID15895325
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol
SMILESC=CC(C)(O)C(O)CC(OC(CC(O)C(C)(O)C=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C20H38O7/c1-9-19(7,25)13(21)11-15(17(3,4)23)27-16(18(5,6)24)12-14(22)20(8,26)10-2/h9-10,13-16,21-26H,1-2,11-12H2,3-8H3
InChIKeyAFYKJKWLNLIKRG-UHFFFAOYSA-N
XLogP0.66
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol?
The IUPAC name of 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol (CID 15895325) is 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol.
What is the SMILES notation for 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol?
The canonical SMILES for 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol is C=CC(C)(O)C(O)CC(OC(CC(O)C(C)(O)C=C)C(C)(C)O)C(C)(C)O.
What is the InChIKey of 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol?
The InChIKey is AFYKJKWLNLIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7/c1-9-19(7,25)13(21)11-15(17(3,4)23)27-16(18(5,6)24)12-14(22)20(8,26)10-2/h9-10,13-16,21-26H,1-2,11-12H2,3-8H3.
What are the key properties of 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol?
2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol has a molecular weight of 390.52 g/mol, XLogP of 0.66, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(2,5,6-trihydroxy-2,6-dimethyloct-7-en-3-yl)oxyoct-7-ene-2,5,6-triol is sourced from PubChem (CID 15895325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).