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

C9H14O4 — CID 54585249

IUPAC(2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one
SMILESCC(C)O[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C9H14O4/c1-6(2)12-9-4-3-7(11)8(5-10)13-9/h3-4,6,8-10H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyNSPVEVLYMPFCCF-BDAKNGLRSA-N
MW186.21 g/mol
LogP0.25
Rot. Bonds3

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

(2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one (PubChem CID 54585249) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one
PubChem CID54585249
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one
SMILESCC(C)O[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C9H14O4/c1-6(2)12-9-4-3-7(11)8(5-10)13-9/h3-4,6,8-10H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyNSPVEVLYMPFCCF-BDAKNGLRSA-N
XLogP0.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one (CID 54585249) is (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one is CC(C)O[C@@H]1C=CC(=O)[C@@H](CO)O1.
What is the InChIKey of (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one?
The InChIKey is NSPVEVLYMPFCCF-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)12-9-4-3-7(11)8(5-10)13-9/h3-4,6,8-10H,5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one?
(2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one has a molecular weight of 186.21 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-(hydroxymethyl)-2-propan-2-yloxy-2H-pyran-5-one is sourced from PubChem (CID 54585249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).