2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol

C11H20O6 — CID 131751366

IUPAC2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol
SMILESC/C=C(\C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+
InChIKeyRQSHFEQQQBCYNX-ZZXKWVIFSA-N
MW248.27 g/mol
LogP-1.23
Rot. Bonds4

About 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol (PubChem CID 131751366) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol
PubChem CID131751366
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol
SMILESC/C=C(\C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+
InChIKeyRQSHFEQQQBCYNX-ZZXKWVIFSA-N
XLogP-1.23
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-1.23
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 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol (CID 131751366) is 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol is C/C=C(\C)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol?
The InChIKey is RQSHFEQQQBCYNX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+.
What are the key properties of 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol has a molecular weight of 248.27 g/mol, XLogP of -1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[(E)-2-methylbut-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 131751366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).