[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C13H18O6 — CID 11231025

IUPAC[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H18O6/c1-8(14)6-11-4-5-12(18-10(3)16)13(19-11)7-17-9(2)15/h4-5,11-13H,6-7H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyHFPLFYOZVUTHHI-RWMBFGLXSA-N
MW270.28 g/mol
LogP0.78
Rot. Bonds5

About [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11231025) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11231025
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H18O6/c1-8(14)6-11-4-5-12(18-10(3)16)13(19-11)7-17-9(2)15/h4-5,11-13H,6-7H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyHFPLFYOZVUTHHI-RWMBFGLXSA-N
XLogP0.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
[(2R,3R,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21597506
[(2R,3R,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21597506
[(2R,3R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101175371
[(1S,4R)-4-butanoyloxycyclopent-2-en-1-yl] butanoate
CID 13987435
[(1S,4R)-4-butanoyloxycyclopent-2-en-1-yl] butanoate
CID 13987435
[(2R,3S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14762624
(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14762623
[(2R,3S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14762624
(3-Acetoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14062907

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11231025) is [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is HFPLFYOZVUTHHI-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(14)6-11-4-5-12(18-10(3)16)13(19-11)7-17-9(2)15/h4-5,11-13H,6-7H2,1-3H3/t11-,12-,13+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 270.28 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11231025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).