2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

C9H12O5 — CID 71484852

IUPAC2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
SMILESCC(=O)O[C@H]1COC=C[C@@H]1CC(=O)O
InChIInChI=1S/C9H12O5/c1-6(10)14-8-5-13-3-2-7(8)4-9(11)12/h2-3,7-8H,4-5H2,1H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyNQAQCTRNWVYGDJ-SFYZADRCSA-N
MW200.19 g/mol
LogP0.55
Rot. Bonds3

About 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid (PubChem CID 71484852) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
PubChem CID71484852
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
SMILESCC(=O)O[C@H]1COC=C[C@@H]1CC(=O)O
InChIInChI=1S/C9H12O5/c1-6(10)14-8-5-13-3-2-7(8)4-9(11)12/h2-3,7-8H,4-5H2,1H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyNQAQCTRNWVYGDJ-SFYZADRCSA-N
XLogP0.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 2734742
(4-hydroxyoxolan-3-yl) acetate
CID 14785283
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]acetic acid
CID 134482395

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid (CID 71484852) is 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid is CC(=O)O[C@H]1COC=C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid?
The InChIKey is NQAQCTRNWVYGDJ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(10)14-8-5-13-3-2-7(8)4-9(11)12/h2-3,7-8H,4-5H2,1H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid?
2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid has a molecular weight of 200.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-acetyloxy-3,4-dihydro-2H-pyran-4-yl]acetic acid is sourced from PubChem (CID 71484852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).