(2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid

C8H10O6 — CID 91827759

IUPAC(2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
SMILESCC(=O)O[C@@H]1C=CO[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C8H10O6/c1-4(9)14-5-2-3-13-7(6(5)10)8(11)12/h2-3,5-7,10H,1H3,(H,11,12)/t5-,6+,7+/m1/s1
InChIKeyYRKBKURBPPENPE-VQVTYTSYSA-N
MW202.16 g/mol
LogP-0.72
Rot. Bonds2

About (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid

(2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 91827759) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
PubChem CID91827759
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
SMILESCC(=O)O[C@@H]1C=CO[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C8H10O6/c1-4(9)14-5-2-3-13-7(6(5)10)8(11)12/h2-3,5-7,10H,1H3,(H,11,12)/t5-,6+,7+/m1/s1
InChIKeyYRKBKURBPPENPE-VQVTYTSYSA-N
XLogP-0.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid (CID 91827759) is (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid is CC(=O)O[C@@H]1C=CO[C@H](C(=O)O)[C@H]1O.
What is the InChIKey of (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is YRKBKURBPPENPE-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H10O6/c1-4(9)14-5-2-3-13-7(6(5)10)8(11)12/h2-3,5-7,10H,1H3,(H,11,12)/t5-,6+,7+/m1/s1.
What are the key properties of (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
(2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 202.16 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-acetyloxy-3-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 91827759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).