4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one

C12H20O6 — CID 71031658

IUPAC4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCO[C@]1(C)O[C@](C)(C(C)=O)O[C@]1(O)CCC(C)=O
InChIInChI=1S/C12H20O6/c1-8(13)6-7-12(15)11(4,16-5)17-10(3,18-12)9(2)14/h15H,6-7H2,1-5H3/t10-,11+,12+/m0/s1
InChIKeyFTCYPZHWIDFVCO-QJPTWQEYSA-N
MW260.29 g/mol
LogP0.76
Rot. Bonds5

About 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one

4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one (PubChem CID 71031658) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one
PubChem CID71031658
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCO[C@]1(C)O[C@](C)(C(C)=O)O[C@]1(O)CCC(C)=O
InChIInChI=1S/C12H20O6/c1-8(13)6-7-12(15)11(4,16-5)17-10(3,18-12)9(2)14/h15H,6-7H2,1-5H3/t10-,11+,12+/m0/s1
InChIKeyFTCYPZHWIDFVCO-QJPTWQEYSA-N
XLogP0.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The IUPAC name of 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one (CID 71031658) is 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The canonical SMILES for 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one is CO[C@]1(C)O[C@](C)(C(C)=O)O[C@]1(O)CCC(C)=O.
What is the InChIKey of 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The InChIKey is FTCYPZHWIDFVCO-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H20O6/c1-8(13)6-7-12(15)11(4,16-5)17-10(3,18-12)9(2)14/h15H,6-7H2,1-5H3/t10-,11+,12+/m0/s1.
What are the key properties of 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one has a molecular weight of 260.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one is sourced from PubChem (CID 71031658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).