5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol

C17H30O6 — CID 20553759

IUPAC5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol
SMILESC/C(=C\CO)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
InChIInChI=1S/C17H30O6/c1-9(4-5-18)6-13-16(21)15(20)12(8-22-13)7-14-17(23-14)10(2)11(3)19/h4,10-21H,5-8H2,1-3H3/b9-4+
InChIKeyGEHFGVFQLOVHKU-RUDMXATFSA-N
MW330.42 g/mol
LogP0.23
Rot. Bonds7

About 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol

5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol (PubChem CID 20553759) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol.

Molecular Properties

Compound Name5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol
PubChem CID20553759
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol
SMILESC/C(=C\CO)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
InChIInChI=1S/C17H30O6/c1-9(4-5-18)6-13-16(21)15(20)12(8-22-13)7-14-17(23-14)10(2)11(3)19/h4,10-21H,5-8H2,1-3H3/b9-4+
InChIKeyGEHFGVFQLOVHKU-RUDMXATFSA-N
XLogP0.23
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol?
The IUPAC name of 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol (CID 20553759) is 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol.
What is the SMILES notation for 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol?
The canonical SMILES for 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol is C/C(=C\CO)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O.
What is the InChIKey of 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol?
The InChIKey is GEHFGVFQLOVHKU-RUDMXATFSA-N. The full InChI is InChI=1S/C17H30O6/c1-9(4-5-18)6-13-16(21)15(20)12(8-22-13)7-14-17(23-14)10(2)11(3)19/h4,10-21H,5-8H2,1-3H3/b9-4+.
What are the key properties of 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol?
5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol has a molecular weight of 330.42 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol is sourced from PubChem (CID 20553759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).