methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate

C21H32O7 — CID 54086731

IUPACmethyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)C=Cc1oc(CO)cc(=O)c1OCCCCCC(=O)OC
InChIInChI=1S/C21H32O7/c1-3-4-6-9-16(23)11-12-19-21(18(24)14-17(15-22)28-19)27-13-8-5-7-10-20(25)26-2/h11-12,14,16,22-23H,3-10,13,15H2,1-2H3
InChIKeyMRAAUHHHRVYNNG-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.20
Rot. Bonds14

About methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate

methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate (PubChem CID 54086731) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
PubChem CID54086731
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Namemethyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)C=Cc1oc(CO)cc(=O)c1OCCCCCC(=O)OC
InChIInChI=1S/C21H32O7/c1-3-4-6-9-16(23)11-12-19-21(18(24)14-17(15-22)28-19)27-13-8-5-7-10-20(25)26-2/h11-12,14,16,22-23H,3-10,13,15H2,1-2H3
InChIKeyMRAAUHHHRVYNNG-UHFFFAOYSA-N
XLogP3.20
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
The IUPAC name of methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate (CID 54086731) is methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate is CCCCCC(O)C=Cc1oc(CO)cc(=O)c1OCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
The InChIKey is MRAAUHHHRVYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-3-4-6-9-16(23)11-12-19-21(18(24)14-17(15-22)28-19)27-13-8-5-7-10-20(25)26-2/h11-12,14,16,22-23H,3-10,13,15H2,1-2H3.
What are the key properties of methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate?
methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate has a molecular weight of 396.48 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate is sourced from PubChem (CID 54086731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).