(2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H28O7 — CID 102159967

IUPAC(2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(=C\CO)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O7/c1-10(6-7-17)4-3-5-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3/b10-6+,11-5+/t12-,13-,14+,15-,16-/m1/s1
InChIKeyKWOQENQYJLETML-WIBXJVRESA-N
MW332.39 g/mol
LogP-0.53
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102159967) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102159967
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(=C\CO)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O7/c1-10(6-7-17)4-3-5-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3/b10-6+,11-5+/t12-,13-,14+,15-,16-/m1/s1
InChIKeyKWOQENQYJLETML-WIBXJVRESA-N
XLogP-0.53
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102159967) is (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C/C(=C\CO)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KWOQENQYJLETML-WIBXJVRESA-N. The full InChI is InChI=1S/C16H28O7/c1-10(6-7-17)4-3-5-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3/b10-6+,11-5+/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102159967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).