1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate

C14H20O6 — CID 162983959

IUPAC1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate
SMILESCCCC(Cc1oc(=O)cc(OC)c1CO)OC(C)=O
InChIInChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3
InChIKeyWIHKAOUSEUGLJZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.41
Rot. Bonds7

About 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate

1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate (PubChem CID 162983959) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate
PubChem CID162983959
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate
SMILESCCCC(Cc1oc(=O)cc(OC)c1CO)OC(C)=O
InChIInChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3
InChIKeyWIHKAOUSEUGLJZ-UHFFFAOYSA-N
XLogP1.41
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate?
The IUPAC name of 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate (CID 162983959) is 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate is CCCC(Cc1oc(=O)cc(OC)c1CO)OC(C)=O.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate?
The InChIKey is WIHKAOUSEUGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate?
1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate has a molecular weight of 284.31 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl acetate is sourced from PubChem (CID 162983959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).