[(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate

C11H16O5 — CID 134833733

IUPAC[(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1C=CC(=O)[C@@H](OC(C)C)O1
InChIInChI=1S/C11H16O5/c1-7(2)15-11-10(13)5-4-9(16-11)6-14-8(3)12/h4-5,7,9,11H,6H2,1-3H3/t9?,11-/m0/s1
InChIKeyVCYVJPRIHDUSCW-UMJHXOGRSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds4

About [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate

[(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate (PubChem CID 134833733) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate
PubChem CID134833733
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1C=CC(=O)[C@@H](OC(C)C)O1
InChIInChI=1S/C11H16O5/c1-7(2)15-11-10(13)5-4-9(16-11)6-14-8(3)12/h4-5,7,9,11H,6H2,1-3H3/t9?,11-/m0/s1
InChIKeyVCYVJPRIHDUSCW-UMJHXOGRSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2,5-dihydro-2,5-dimethoxy-2-furancarboxylate
CID 2723832
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
6-methoxy-3,6-dihydro-2H-pyran-3-one
CID 13011785
[(2S,6R)-5-oxo-2-pentoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305269
[(2S)-5-oxo-2H-pyran-2-yl]methyl butanoate
CID 145962393
[(2S,6R)-2-isopropoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11402978
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53249072
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53249073
[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305266
[(2S,6R)-2-isobutoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305267
[(2R,6R)-2-tert-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305268
[(2S,6R)-2-(cyclopropylmethoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305272

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate (CID 134833733) is [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1C=CC(=O)[C@@H](OC(C)C)O1.
What is the InChIKey of [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate?
The InChIKey is VCYVJPRIHDUSCW-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(2)15-11-10(13)5-4-9(16-11)6-14-8(3)12/h4-5,7,9,11H,6H2,1-3H3/t9?,11-/m0/s1.
What are the key properties of [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate?
[(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-oxo-6-propan-2-yloxy-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134833733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).