methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate

C13H20O5 — CID 6636384

IUPACmethyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
SMILESCOC(=O)CC=C[C@@H](C)[C@@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H20O5/c1-9(4-3-5-13(16)17-2)11-7-6-10(15)12(8-14)18-11/h3-4,6-7,9-12,14-15H,5,8H2,1-2H3/t9-,10+,11+,12-/m1/s1
InChIKeyXOKIWDFQUVKLOL-NOOOWODRSA-N
MW256.30 g/mol
LogP0.42
Rot. Bonds5

About methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate

methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate (PubChem CID 6636384) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate.

Molecular Properties

Compound Namemethyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
PubChem CID6636384
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
SMILESCOC(=O)CC=C[C@@H](C)[C@@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H20O5/c1-9(4-3-5-13(16)17-2)11-7-6-10(15)12(8-14)18-11/h3-4,6-7,9-12,14-15H,5,8H2,1-2H3/t9-,10+,11+,12-/m1/s1
InChIKeyXOKIWDFQUVKLOL-NOOOWODRSA-N
XLogP0.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
The IUPAC name of methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate (CID 6636384) is methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate.
What is the SMILES notation for methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
The canonical SMILES for methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate is COC(=O)CC=C[C@@H](C)[C@@H]1C=C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
The InChIKey is XOKIWDFQUVKLOL-NOOOWODRSA-N. The full InChI is InChI=1S/C13H20O5/c1-9(4-3-5-13(16)17-2)11-7-6-10(15)12(8-14)18-11/h3-4,6-7,9-12,14-15H,5,8H2,1-2H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate has a molecular weight of 256.30 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate is sourced from PubChem (CID 6636384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).