4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one

C10H14O4 — CID 146684237

IUPAC4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
SMILESCc1c(O)cc([C@@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C10H14O4/c1-5(7(3)11)9-4-8(12)6(2)10(13)14-9/h4-5,7,11-12H,1-3H3/t5-,7-/m0/s1
InChIKeyHCULHNPJKWMRJT-FSPLSTOPSA-N
MW198.22 g/mol
LogP1.14
Rot. Bonds2

About 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one

4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one (PubChem CID 146684237) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
PubChem CID146684237
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
SMILESCc1c(O)cc([C@@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C10H14O4/c1-5(7(3)11)9-4-8(12)6(2)10(13)14-9/h4-5,7,11-12H,1-3H3/t5-,7-/m0/s1
InChIKeyHCULHNPJKWMRJT-FSPLSTOPSA-N
XLogP1.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-Dimethyl-5-formylpyran-2-one
CID 95775
(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
CID 44566950
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949
Chlamydospordiol
CID 190904
Cladobotrin VI
CID 10059573
2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl-
CID 10352700
Npc161706
CID 11241196
Stemphypyrone
CID 24041595
ACRL Toxin II
CID 131751033
Annularin A
CID 637272
(5-hydroxy-2-oxo-2H-pyran-4-yl)methyl acetate
CID 24864463
Inflatin C
CID 53493987

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one (CID 146684237) is 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one is Cc1c(O)cc([C@@H](C)[C@H](C)O)oc1=O.
What is the InChIKey of 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
The InChIKey is HCULHNPJKWMRJT-FSPLSTOPSA-N. The full InChI is InChI=1S/C10H14O4/c1-5(7(3)11)9-4-8(12)6(2)10(13)14-9/h4-5,7,11-12H,1-3H3/t5-,7-/m0/s1.
What are the key properties of 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one has a molecular weight of 198.22 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(2S,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one is sourced from PubChem (CID 146684237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).