2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one

C9H14O4 — CID 101241957

IUPAC2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one
SMILESCC1=C([C@@H](O)C(C)C)C(=O)OC1O
InChIInChI=1S/C9H14O4/c1-4(2)7(10)6-5(3)8(11)13-9(6)12/h4,7-8,10-11H,1-3H3/t7-,8?/m0/s1
InChIKeyQWENTLVUIDUAEK-JAMMHHFISA-N
MW186.21 g/mol
LogP0.19
Rot. Bonds2

About 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one

2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one (PubChem CID 101241957) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one
PubChem CID101241957
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one
SMILESCC1=C([C@@H](O)C(C)C)C(=O)OC1O
InChIInChI=1S/C9H14O4/c1-4(2)7(10)6-5(3)8(11)13-9(6)12/h4,7-8,10-11H,1-3H3/t7-,8?/m0/s1
InChIKeyQWENTLVUIDUAEK-JAMMHHFISA-N
XLogP0.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Grifolaone A
CID 139584363
5-Hydroxy-3-(1-hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone
CID 10013024
5-Hydroxy-3-(1-hydroxy-2-methylpropyl)-4-methyl-2(5H)-furanone
CID 10261838
3-(1-Hydroxy-2-methylproyl)-4-methyl-2(5H)-furanone
CID 10035024
3-(1-Hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone)
CID 10081079
4-Carboxymethyl-2,3-dimethylbut-2-en-1,4
CID 85713729
CID 132570970
CID 132570970
2-(1'-Hydroxybutyl)-3-methyl-4-hydroxybut-2-en-1,4-olide
CID 163112472
5-Hydroxy-3[(1r)-1-hydroxypropyl]-4-methylfuran-2(5h)-one
CID 101241960
4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-uran-5-one
CID 11457920
4-(Hydroxymethyl)-2-propylfuran-3-carboxylic acid
CID 154700504
2-Hydroxy-4-[(1R)-1-hydroxy-8-methyl-6-oxononyl]-3-methyl-2H-furan-5-one
CID 156963696

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one?
The IUPAC name of 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one (CID 101241957) is 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one is CC1=C([C@@H](O)C(C)C)C(=O)OC1O.
What is the InChIKey of 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one?
The InChIKey is QWENTLVUIDUAEK-JAMMHHFISA-N. The full InChI is InChI=1S/C9H14O4/c1-4(2)7(10)6-5(3)8(11)13-9(6)12/h4,7-8,10-11H,1-3H3/t7-,8?/m0/s1.
What are the key properties of 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one?
2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one has a molecular weight of 186.21 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one is sourced from PubChem (CID 101241957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).