methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate

C9H12O5 — CID 139584363

IUPACmethyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C9H12O5/c1-5-6(2)9(12,14-8(5)11)4-7(10)13-3/h12H,4H2,1-3H3/t9-/m0/s1
InChIKeyTXDSFGRWSIVPDN-VIFPVBQESA-N
MW200.19 g/mol
LogP0.13
Rot. Bonds2

About methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate

methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate (PubChem CID 139584363) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate
PubChem CID139584363
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C9H12O5/c1-5-6(2)9(12,14-8(5)11)4-7(10)13-3/h12H,4H2,1-3H3/t9-/m0/s1
InChIKeyTXDSFGRWSIVPDN-VIFPVBQESA-N
XLogP0.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate (CID 139584363) is methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate is COC(=O)C[C@]1(O)OC(=O)C(C)=C1C.
What is the InChIKey of methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate?
The InChIKey is TXDSFGRWSIVPDN-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O5/c1-5-6(2)9(12,14-8(5)11)4-7(10)13-3/h12H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate?
methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate has a molecular weight of 200.19 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]acetate is sourced from PubChem (CID 139584363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).