[(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate

C15H20O8 — CID 10758640

IUPAC[(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate
SMILESCC(=O)OC1=C[C@@H]([C@H]2OC(C)(C)O[C@@H]2[C@@H](C)OC(C)=O)OC1=O
InChIInChI=1S/C15H20O8/c1-7(19-8(2)16)12-13(23-15(4,5)22-12)10-6-11(14(18)21-10)20-9(3)17/h6-7,10,12-13H,1-5H3/t7-,10+,12-,13-/m1/s1
InChIKeyKIBPSNFWNRONRP-CHULRUDVSA-N
MW328.32 g/mol
LogP0.83
Rot. Bonds4

About [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate

[(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate (PubChem CID 10758640) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate
PubChem CID10758640
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name[(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate
SMILESCC(=O)OC1=C[C@@H]([C@H]2OC(C)(C)O[C@@H]2[C@@H](C)OC(C)=O)OC1=O
InChIInChI=1S/C15H20O8/c1-7(19-8(2)16)12-13(23-15(4,5)22-12)10-6-11(14(18)21-10)20-9(3)17/h6-7,10,12-13H,1-5H3/t7-,10+,12-,13-/m1/s1
InChIKeyKIBPSNFWNRONRP-CHULRUDVSA-N
XLogP0.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate?
The IUPAC name of [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate (CID 10758640) is [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate.
What is the SMILES notation for [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate?
The canonical SMILES for [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate is CC(=O)OC1=C[C@@H]([C@H]2OC(C)(C)O[C@@H]2[C@@H](C)OC(C)=O)OC1=O.
What is the InChIKey of [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate?
The InChIKey is KIBPSNFWNRONRP-CHULRUDVSA-N. The full InChI is InChI=1S/C15H20O8/c1-7(19-8(2)16)12-13(23-15(4,5)22-12)10-6-11(14(18)21-10)20-9(3)17/h6-7,10,12-13H,1-5H3/t7-,10+,12-,13-/m1/s1.
What are the key properties of [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate?
[(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate has a molecular weight of 328.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R,5R)-5-[(1R)-1-acetyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] acetate is sourced from PubChem (CID 10758640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).