[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate

C9H12O7 — CID 54732327

IUPAC[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate
SMILESCOC1=C(O)C(C(O)COC(C)=O)OC1=O
InChIInChI=1S/C9H12O7/c1-4(10)15-3-5(11)7-6(12)8(14-2)9(13)16-7/h5,7,11-12H,3H2,1-2H3
InChIKeyDACJAYYIRPSRCX-UHFFFAOYSA-N
MW232.19 g/mol
LogP-0.75
Rot. Bonds4

About [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate

[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate (PubChem CID 54732327) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate
PubChem CID54732327
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate
SMILESCOC1=C(O)C(C(O)COC(C)=O)OC1=O
InChIInChI=1S/C9H12O7/c1-4(10)15-3-5(11)7-6(12)8(14-2)9(13)16-7/h5,7,11-12H,3H2,1-2H3
InChIKeyDACJAYYIRPSRCX-UHFFFAOYSA-N
XLogP-0.75
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(2,3-dihydroxypropoxy)-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] acetate
CID 170252905
(2R)-2-[(1R)-2-bromo-1-hydroxyethyl]-3-hydroxy-4-methoxy-2H-furan-5-one
CID 54689209
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate
CID 54751645
[(2S)-2-acetyloxy-2-[(2R)-3,4-diacetyloxy-5-oxo-2H-furan-2-yl]ethyl] acetate
CID 15825769
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
CID 101026810
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 66645191
[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
CID 90473291

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
The IUPAC name of [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate (CID 54732327) is [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate.
What is the SMILES notation for [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
The canonical SMILES for [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate is COC1=C(O)C(C(O)COC(C)=O)OC1=O.
What is the InChIKey of [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
The InChIKey is DACJAYYIRPSRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-4(10)15-3-5(11)7-6(12)8(14-2)9(13)16-7/h5,7,11-12H,3H2,1-2H3.
What are the key properties of [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate has a molecular weight of 232.19 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate is sourced from PubChem (CID 54732327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).