[(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate

C10H14O5 — CID 57011865

IUPAC[(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CO[C@@H](C)[C@@]1(O)C(C)=O
InChIInChI=1S/C10H14O5/c1-6(11)10(13)7(2)14-5-4-9(10)15-8(3)12/h4-5,7,9,13H,1-3H3/t7-,9-,10-/m0/s1
InChIKeyCQTQHNAYGIVRIQ-HGNGGELXSA-N
MW214.22 g/mol
LogP0.17
Rot. Bonds2

About [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate

[(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate (PubChem CID 57011865) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate
PubChem CID57011865
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CO[C@@H](C)[C@@]1(O)C(C)=O
InChIInChI=1S/C10H14O5/c1-6(11)10(13)7(2)14-5-4-9(10)15-8(3)12/h4-5,7,9,13H,1-3H3/t7-,9-,10-/m0/s1
InChIKeyCQTQHNAYGIVRIQ-HGNGGELXSA-N
XLogP0.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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

(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 134895176
Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate
CID 20097429
[(2R,3S)-3-acetyl-3-hydroxy-2,4-dihydropyran-2-yl]methyl acetate
CID 152777825
tert-butyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]pent-4-enoate
CID 101494560

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate?
The IUPAC name of [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate (CID 57011865) is [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate is CC(=O)O[C@H]1C=CO[C@@H](C)[C@@]1(O)C(C)=O.
What is the InChIKey of [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate?
The InChIKey is CQTQHNAYGIVRIQ-HGNGGELXSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)10(13)7(2)14-5-4-9(10)15-8(3)12/h4-5,7,9,13H,1-3H3/t7-,9-,10-/m0/s1.
What are the key properties of [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate?
[(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate has a molecular weight of 214.22 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate is sourced from PubChem (CID 57011865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).