(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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Related Compounds

Microthecin
CID 10130020
3,4-Dideoxyglucosone-3-ene
CID 15485370
(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 11367256
Cortalcerone
CID 162894
2-(hydroxymethyl)-6-(2-propynyloxy)-2H-pyran-3(6H)-one
CID 10797494
(2S,6R)-6-(hydroxymethyl)-2-prop-2-enoxy-2H-pyran-5-one
CID 137635065
(2S,6R)-2-but-3-ynoxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 137638531
(2S,6R)-2-cyclohexyloxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 137640583
(2S,6R)-6-(hydroxymethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2H-pyran-5-one
CID 137648350
(2S,6R)-2-cyclopentyloxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 137659847
(6R)-6-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 142890296
[(2S,6R)-2-isopropoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11402978

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).