ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate

C20H30O8 — CID 23344856

IUPACethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1c(CO)oc(COC(=O)C(C)(C)C)cc1=O
InChIInChI=1S/C20H30O8/c1-5-25-17(23)9-7-6-8-10-26-18-15(22)11-14(28-16(18)12-21)13-27-19(24)20(2,3)4/h11,21H,5-10,12-13H2,1-4H3
InChIKeyMBBIRFLKYDPAIG-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.72
Rot. Bonds11

About ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate

ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate (PubChem CID 23344856) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate
PubChem CID23344856
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Nameethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1c(CO)oc(COC(=O)C(C)(C)C)cc1=O
InChIInChI=1S/C20H30O8/c1-5-25-17(23)9-7-6-8-10-26-18-15(22)11-14(28-16(18)12-21)13-27-19(24)20(2,3)4/h11,21H,5-10,12-13H2,1-4H3
InChIKeyMBBIRFLKYDPAIG-UHFFFAOYSA-N
XLogP2.72
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate (CID 23344856) is ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate is CCOC(=O)CCCCCOc1c(CO)oc(COC(=O)C(C)(C)C)cc1=O.
What is the InChIKey of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate?
The InChIKey is MBBIRFLKYDPAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-5-25-17(23)9-7-6-8-10-26-18-15(22)11-14(28-16(18)12-21)13-27-19(24)20(2,3)4/h11,21H,5-10,12-13H2,1-4H3.
What are the key properties of ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate?
ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate has a molecular weight of 398.45 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxymethyl)-4-oxopyran-3-yl]oxyhexanoate is sourced from PubChem (CID 23344856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).