methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate

C13H18O5 — CID 97425055

IUPACmethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)C(C)C
InChIInChI=1S/C13H18O5/c1-7(2)9(6-11(15)17-4)13-12(16)10(14)5-8(3)18-13/h5,7,9,16H,6H2,1-4H3/t9-/m0/s1
InChIKeyIKIMJRSCWHOJHJ-VIFPVBQESA-N
MW254.28 g/mol
LogP1.96
Rot. Bonds4

About methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate (PubChem CID 97425055) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate
PubChem CID97425055
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)C(C)C
InChIInChI=1S/C13H18O5/c1-7(2)9(6-11(15)17-4)13-12(16)10(14)5-8(3)18-13/h5,7,9,16H,6H2,1-4H3/t9-/m0/s1
InChIKeyIKIMJRSCWHOJHJ-VIFPVBQESA-N
XLogP1.96
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate (CID 97425055) is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate is COC(=O)C[C@H](c1oc(C)cc(=O)c1O)C(C)C.
What is the InChIKey of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate?
The InChIKey is IKIMJRSCWHOJHJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18O5/c1-7(2)9(6-11(15)17-4)13-12(16)10(14)5-8(3)18-13/h5,7,9,16H,6H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate?
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate has a molecular weight of 254.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-methylpentanoate is sourced from PubChem (CID 97425055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).