[(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate

C10H14O5 — CID 53324482

IUPAC[(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C10H14O5/c1-6(14-7(2)11)5-8(12)9-3-4-10(13)15-9/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyITCOWOVATIICJS-YEPSODPASA-N
MW214.22 g/mol
LogP0.17
Rot. Bonds4

About [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate

[(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate (PubChem CID 53324482) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate
PubChem CID53324482
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C10H14O5/c1-6(14-7(2)11)5-8(12)9-3-4-10(13)15-9/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9+/m1/s1
InChIKeyITCOWOVATIICJS-YEPSODPASA-N
XLogP0.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
Pectinolide C
CID 10038670
(3E,5S,6R,9E,14R)-5-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 11608885
Griffonilide
CID 100341
(5R,6S,15S,16R,E)-5,6,15-Trihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 132967554
Bamemacrolactin E
CID 25154751
(5R)-5-[(1S)-1-Hydroxyethyl]-2(5H)-furanone
CID 10986239
5-(1-Hydroxyethyl)-2(5H)-furanone
CID 12374454
Asperlin
CID 9859172
Pectinolide B
CID 10400831
[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 155539444
(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 155539748

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate?
The IUPAC name of [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate (CID 53324482) is [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate?
The canonical SMILES for [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate is CC(=O)O[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1.
What is the InChIKey of [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate?
The InChIKey is ITCOWOVATIICJS-YEPSODPASA-N. The full InChI is InChI=1S/C10H14O5/c1-6(14-7(2)11)5-8(12)9-3-4-10(13)15-9/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9+/m1/s1.
What are the key properties of [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate?
[(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate has a molecular weight of 214.22 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate is sourced from PubChem (CID 53324482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).