(3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate

C8H10O5 — CID 73116467

IUPAC(3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=CC(=O)C1O
InChIInChI=1S/C8H10O5/c1-5(9)13-4-7-8(11)6(10)2-3-12-7/h2-3,7-8,11H,4H2,1H3
InChIKeyVCBQIZCHUFWFQD-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.61
Rot. Bonds2

About (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate

(3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate (PubChem CID 73116467) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate
PubChem CID73116467
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=CC(=O)C1O
InChIInChI=1S/C8H10O5/c1-5(9)13-4-7-8(11)6(10)2-3-12-7/h2-3,7-8,11H,4H2,1H3
InChIKeyVCBQIZCHUFWFQD-UHFFFAOYSA-N
XLogP-0.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-Anhydro-6-deoxyhex-1-en-3-ulose
CID 16038313
(2R,3R)-3-Hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one
CID 11126388
[(2R,3R)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 11031606
[(2R,3S)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 14308130
(2R,3S)-3,5-dihydroxy-2-methyl-2,3-dihydropyran-4-one
CID 102515001
(1,2-Dihydroxy-ethyl)-3(2h)-furanone
CID 129719974
1,5-anhydro-3-oxo-4-O-acetyl-2,3,6-trideoxy-L-threo-hex-1-enitol
CID 10352110
[(2S,3S)-2-methyl-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 11041132
3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
CID 57346334
2,3-dihydroxy-2-methyl-3H-pyran-4-one
CID 68522633
3,3-dihydroxy-2-methyl-2H-pyran-4-one
CID 69403170
(1,2-Dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate
CID 87214790

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate?
The IUPAC name of (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate (CID 73116467) is (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate.
What is the SMILES notation for (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate?
The canonical SMILES for (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate is CC(=O)OCC1OC=CC(=O)C1O.
What is the InChIKey of (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate?
The InChIKey is VCBQIZCHUFWFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-5(9)13-4-7-8(11)6(10)2-3-12-7/h2-3,7-8,11H,4H2,1H3.
What are the key properties of (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate?
(3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate has a molecular weight of 186.16 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxo-2,3-dihydropyran-2-yl)methyl acetate is sourced from PubChem (CID 73116467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).