ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate

C14H20O6 — CID 95792161

IUPACethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCCOC(=O)C[C@H](c1oc(CO)cc(=O)c1O)C(C)C
InChIInChI=1S/C14H20O6/c1-4-19-12(17)6-10(8(2)3)14-13(18)11(16)5-9(7-15)20-14/h5,8,10,15,18H,4,6-7H2,1-3H3/t10-/m0/s1
InChIKeyCLXMLXGHXQYTCQ-JTQLQIEISA-N
MW284.31 g/mol
LogP1.53
Rot. Bonds6

About ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate

ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate (PubChem CID 95792161) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
PubChem CID95792161
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCCOC(=O)C[C@H](c1oc(CO)cc(=O)c1O)C(C)C
InChIInChI=1S/C14H20O6/c1-4-19-12(17)6-10(8(2)3)14-13(18)11(16)5-9(7-15)20-14/h5,8,10,15,18H,4,6-7H2,1-3H3/t10-/m0/s1
InChIKeyCLXMLXGHXQYTCQ-JTQLQIEISA-N
XLogP1.53
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
The IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate (CID 95792161) is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate.
What is the SMILES notation for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
The canonical SMILES for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate is CCOC(=O)C[C@H](c1oc(CO)cc(=O)c1O)C(C)C.
What is the InChIKey of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
The InChIKey is CLXMLXGHXQYTCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20O6/c1-4-19-12(17)6-10(8(2)3)14-13(18)11(16)5-9(7-15)20-14/h5,8,10,15,18H,4,6-7H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate?
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate has a molecular weight of 284.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate is sourced from PubChem (CID 95792161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).