[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate

C12H16O5 — CID 11770552

IUPAC[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](C(C(C)=O)C(C)=O)OC1
InChIInChI=1S/C12H16O5/c1-7(13)12(8(2)14)11-5-4-10(6-16-11)17-9(3)15/h4-5,10-12H,6H2,1-3H3/t10-,11+/m0/s1
InChIKeyFCVMKLKJCPZCMF-WDEREUQCSA-N
MW240.25 g/mol
LogP0.67
Rot. Bonds4

About [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 11770552) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID11770552
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](C(C(C)=O)C(C)=O)OC1
InChIInChI=1S/C12H16O5/c1-7(13)12(8(2)14)11-5-4-10(6-16-11)17-9(3)15/h4-5,10-12H,6H2,1-3H3/t10-,11+/m0/s1
InChIKeyFCVMKLKJCPZCMF-WDEREUQCSA-N
XLogP0.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate
CID 10965868
[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102226049
[(3S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101107557
(6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl) acetate
CID 14604665
ethane;(4-methylcyclohex-2-en-1-yl) acetate
CID 142062664
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate
CID 158066994
[(1R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 90185782
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
[(4R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 67767382
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10869489

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 11770552) is [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@H](C(C(C)=O)C(C)=O)OC1.
What is the InChIKey of [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is FCVMKLKJCPZCMF-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)12(8(2)14)11-5-4-10(6-16-11)17-9(3)15/h4-5,10-12H,6H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 11770552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).