[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate

C14H20O6 — CID 15747723

IUPAC[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILESCC(=O)OC(OC(C)=O)C(C)(C)C[C@@H]1OCC=CC1=O
InChIInChI=1S/C14H20O6/c1-9(15)19-13(20-10(2)16)14(3,4)8-12-11(17)6-5-7-18-12/h5-6,12-13H,7-8H2,1-4H3/t12-/m0/s1
InChIKeyYZBYZKGUKSTLMF-LBPRGKRZSA-N
MW284.31 g/mol
LogP1.38
Rot. Bonds5

About [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate

[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate (PubChem CID 15747723) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
PubChem CID15747723
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILESCC(=O)OC(OC(C)=O)C(C)(C)C[C@@H]1OCC=CC1=O
InChIInChI=1S/C14H20O6/c1-9(15)19-13(20-10(2)16)14(3,4)8-12-11(17)6-5-7-18-12/h5-6,12-13H,7-8H2,1-4H3/t12-/m0/s1
InChIKeyYZBYZKGUKSTLMF-LBPRGKRZSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
[6-(4-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
CID 134891210
(5-oxo-6-propyl-2H-pyran-2-yl) acetate
CID 20039188
(5-oxo-6-pentyl-2H-pyran-2-yl) acetate
CID 20039191
6-Ethyl-5-oxo-5,6-dihydro-2H-pyran-2-yl 3-methylbutanoate
CID 20039207
[(2R)-5-oxo-2H-pyran-2-yl] hexanoate
CID 71225016
[(2R,6R)-5-oxo-6-propyl-2H-pyran-2-yl] acetate
CID 176258933
5-Oxo-6-(pent-4-en-1-yl)-5,6-dihydro-2H-pyran-2-yl acetate
CID 12789264
[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747715
[(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 15747719
[1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747727
[1-acetyloxy-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747728

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The IUPAC name of [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate (CID 15747723) is [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate.
What is the SMILES notation for [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The canonical SMILES for [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate is CC(=O)OC(OC(C)=O)C(C)(C)C[C@@H]1OCC=CC1=O.
What is the InChIKey of [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The InChIKey is YZBYZKGUKSTLMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O6/c1-9(15)19-13(20-10(2)16)14(3,4)8-12-11(17)6-5-7-18-12/h5-6,12-13H,7-8H2,1-4H3/t12-/m0/s1.
What are the key properties of [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate has a molecular weight of 284.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate is sourced from PubChem (CID 15747723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).