methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate

C14H20O6 — CID 71825679

IUPACmethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)C(C)C)o1
InChIInChI=1S/C14H20O6/c1-8(2)10(6-12(16)19-4)14-13(17)11(15)5-9(20-14)7-18-3/h5,8,10,17H,6-7H2,1-4H3
InChIKeyITJKEZJUPIWCMQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.79
Rot. Bonds6

About methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate

methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate (PubChem CID 71825679) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
PubChem CID71825679
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)C(C)C)o1
InChIInChI=1S/C14H20O6/c1-8(2)10(6-12(16)19-4)14-13(17)11(15)5-9(20-14)7-18-3/h5,8,10,17H,6-7H2,1-4H3
InChIKeyITJKEZJUPIWCMQ-UHFFFAOYSA-N
XLogP1.79
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
The IUPAC name of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate (CID 71825679) is methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
The canonical SMILES for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate is COCc1cc(=O)c(O)c(C(CC(=O)OC)C(C)C)o1.
What is the InChIKey of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
The InChIKey is ITJKEZJUPIWCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(2)10(6-12(16)19-4)14-13(17)11(15)5-9(20-14)7-18-3/h5,8,10,17H,6-7H2,1-4H3.
What are the key properties of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate has a molecular weight of 284.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate is sourced from PubChem (CID 71825679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).