(2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one

C10H14O4 — CID 53305130

IUPAC(2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one
SMILESO=C1C=C[C@@H](OCC2CC2)O[C@@H]1CO
InChIInChI=1S/C10H14O4/c11-5-9-8(12)3-4-10(14-9)13-6-7-1-2-7/h3-4,7,9-11H,1-2,5-6H2/t9-,10+/m1/s1
InChIKeyMDWCPXXMHCFQLV-ZJUUUORDSA-N
MW198.22 g/mol
LogP0.26
Rot. Bonds4

About (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one

(2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one (PubChem CID 53305130) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one
PubChem CID53305130
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one
SMILESO=C1C=C[C@@H](OCC2CC2)O[C@@H]1CO
InChIInChI=1S/C10H14O4/c11-5-9-8(12)3-4-10(14-9)13-6-7-1-2-7/h3-4,7,9-11H,1-2,5-6H2/t9-,10+/m1/s1
InChIKeyMDWCPXXMHCFQLV-ZJUUUORDSA-N
XLogP0.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one (CID 53305130) is (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one is O=C1C=C[C@@H](OCC2CC2)O[C@@H]1CO.
What is the InChIKey of (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one?
The InChIKey is MDWCPXXMHCFQLV-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H14O4/c11-5-9-8(12)3-4-10(14-9)13-6-7-1-2-7/h3-4,7,9-11H,1-2,5-6H2/t9-,10+/m1/s1.
What are the key properties of (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one?
(2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(cyclopropylmethoxy)-6-(hydroxymethyl)-2H-pyran-5-one is sourced from PubChem (CID 53305130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).