5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one

C16H24O9 — CID 11279859

IUPAC5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one
SMILESC/C=C(/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(CO)C(=O)OCC1
InChIInChI=1S/C16H24O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,11-14,16-21H,3-7H2,1H3/b8-2-/t11-,12-,13+,14-,16-/m1/s1
InChIKeyOCZCFOPULVPWRC-PWBQACPRSA-N
MW360.36 g/mol
LogP-2.02
Rot. Bonds6

About 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one

5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one (PubChem CID 11279859) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one
PubChem CID11279859
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one
SMILESC/C=C(/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(CO)C(=O)OCC1
InChIInChI=1S/C16H24O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,11-14,16-21H,3-7H2,1H3/b8-2-/t11-,12-,13+,14-,16-/m1/s1
InChIKeyOCZCFOPULVPWRC-PWBQACPRSA-N
XLogP-2.02
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one (CID 11279859) is 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one is C/C=C(/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(CO)C(=O)OCC1.
What is the InChIKey of 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is OCZCFOPULVPWRC-PWBQACPRSA-N. The full InChI is InChI=1S/C16H24O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,11-14,16-21H,3-7H2,1H3/b8-2-/t11-,12-,13+,14-,16-/m1/s1.
What are the key properties of 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one?
5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 360.36 g/mol, XLogP of -2.02, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11279859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).