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

C10H14O5 — CID 12816773

IUPAC[(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H14O5/c1-6-10(15-8(3)12)9(4-5-13-6)14-7(2)11/h4-6,9-10H,1-3H3/t6-,9+,10+/m0/s1
InChIKeyNDEGMKQAZZBNBB-WQGWLQIFSA-N
MW214.22 g/mol
LogP0.78
Rot. Bonds2

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

[(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 12816773) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID12816773
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H14O5/c1-6-10(15-8(3)12)9(4-5-13-6)14-7(2)11/h4-6,9-10H,1-3H3/t6-,9+,10+/m0/s1
InChIKeyNDEGMKQAZZBNBB-WQGWLQIFSA-N
XLogP0.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

L-arabino-Hex-1-enitol, 1,5-anhydro-2,6-dideoxy-, diacetate
CID 2734733
Tri-O-acetyl-D-glucal
CID 688303
3,4-Diacetoxy-1-butene
CID 2735001
2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
CID 640125
3,4,6-Tri-O-acetylglucal
CID 102891
1,5-Dianhydro-2,6-dideoxy-L-arabino-hex-1-enitol diacetate
CID 118189
((2R,3R,4S)-3,4-Bis(acetyloxy)-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 102221012
3,4-Di-O-acetyl-L-arabinal
CID 7168229
3,4-Dihydro-2h-pyran-2-ylmethyl acetate
CID 228126
[(3S,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 2734730
3,4-Di-O-acetyl-d-arabinal
CID 8030588
4,6-di-O-acetyl-3-deoxy-d-glucal
CID 11378889

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate (CID 12816773) is [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@@H]1[C@H](C)OC=C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is NDEGMKQAZZBNBB-WQGWLQIFSA-N. The full InChI is InChI=1S/C10H14O5/c1-6-10(15-8(3)12)9(4-5-13-6)14-7(2)11/h4-6,9-10H,1-3H3/t6-,9+,10+/m0/s1.
What are the key properties of [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 214.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 12816773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).