4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one

C14H22O3 — CID 146682968

IUPAC4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
SMILESCC[C@H](C)C[C@H](C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C14H22O3/c1-6-8(2)7-9(3)13-10(4)12(15)11(5)14(16)17-13/h8-9,15H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyIWXSAAXASBMZBN-IUCAKERBSA-N
MW238.33 g/mol
LogP3.50
Rot. Bonds4

About 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one (PubChem CID 146682968) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
PubChem CID146682968
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
SMILESCC[C@H](C)C[C@H](C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C14H22O3/c1-6-8(2)7-9(3)13-10(4)12(15)11(5)14(16)17-13/h8-9,15H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyIWXSAAXASBMZBN-IUCAKERBSA-N
XLogP3.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one (CID 146682968) is 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one is CC[C@H](C)C[C@H](C)c1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
The InChIKey is IWXSAAXASBMZBN-IUCAKERBSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-8(2)7-9(3)13-10(4)12(15)11(5)14(16)17-13/h8-9,15H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one is sourced from PubChem (CID 146682968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).