(2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one

C9H14O3 — CID 124704422

IUPAC(2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
SMILESCC(C)C[C@H]1O[C@H](O)C=CC1=O
InChIInChI=1S/C9H14O3/c1-6(2)5-8-7(10)3-4-9(11)12-8/h3-4,6,8-9,11H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyJDBOROXZMDNDDA-BDAKNGLRSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one

(2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one (PubChem CID 124704422) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
PubChem CID124704422
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
SMILESCC(C)C[C@H]1O[C@H](O)C=CC1=O
InChIInChI=1S/C9H14O3/c1-6(2)5-8-7(10)3-4-9(11)12-8/h3-4,6,8-9,11H,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyJDBOROXZMDNDDA-BDAKNGLRSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-6-hydroxy-2H-pyran-3(6H)-one
CID 337011
6-Hydroxy-2,2-dimethyl-2H-pyran-3(6H)-one
CID 13929384
2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
4-(3-Hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one
CID 54177069
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
2-hydroxy-4,6-dimethyl-2H-pyran-5-one
CID 135035537
6-Hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 11194577
(2R,6S)-6-hydroxy-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11975691
(6S)-6-ethyl-2-hydroxy-2H-pyran-5-one
CID 13011778
(6S)-2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041218
2-tert-Butyl-6-hydroxy-2H-pyran-3(6H)-one
CID 14041220
6-butyl-2-hydroxy-2H-pyran-5-one
CID 14641211

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one (CID 124704422) is (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one is CC(C)C[C@H]1O[C@H](O)C=CC1=O.
What is the InChIKey of (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one?
The InChIKey is JDBOROXZMDNDDA-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)5-8-7(10)3-4-9(11)12-8/h3-4,6,8-9,11H,5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one?
(2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one is sourced from PubChem (CID 124704422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).