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

C10H14O5 — CID 126455777

IUPAC[(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=COC(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-YNMRDIRWSA-N
MW214.22 g/mol
LogP0.78
Rot. Bonds2

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

[(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 126455777) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID126455777
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=COC(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-YNMRDIRWSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate (CID 126455777) is [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@H]1C=COC(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is NDEGMKQAZZBNBB-YNMRDIRWSA-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 [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate?
[(3R,4S)-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 [(3R,4S)-3-acetyloxy-2-methyl-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 126455777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).