1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone

C11H15ClO7 — CID 68561727

IUPAC1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@](O)(C(C)=O)[C@@H](CCl)O[C@]1(O)C(C)=O
InChIInChI=1S/C11H15ClO7/c1-5(13)9(16)8(4-12)19-11(18,7(3)15)10(9,17)6(2)14/h8,16-18H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyKKLCQRWMTFCKAV-GWOFURMSSA-N
MW294.69 g/mol
LogP-1.46
Rot. Bonds4

About 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone

1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone (PubChem CID 68561727) has the molecular formula C11H15ClO7 and a molecular weight of 294.69 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone
PubChem CID68561727
Molecular FormulaC11H15ClO7
Molecular Weight294.69 g/mol
Exact Mass294.05
IUPAC Name1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@](O)(C(C)=O)[C@@H](CCl)O[C@]1(O)C(C)=O
InChIInChI=1S/C11H15ClO7/c1-5(13)9(16)8(4-12)19-11(18,7(3)15)10(9,17)6(2)14/h8,16-18H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyKKLCQRWMTFCKAV-GWOFURMSSA-N
XLogP-1.46
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone (CID 68561727) is 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone is CC(=O)[C@@]1(O)[C@@](O)(C(C)=O)[C@@H](CCl)O[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone?
The InChIKey is KKLCQRWMTFCKAV-GWOFURMSSA-N. The full InChI is InChI=1S/C11H15ClO7/c1-5(13)9(16)8(4-12)19-11(18,7(3)15)10(9,17)6(2)14/h8,16-18H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone?
1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone has a molecular weight of 294.69 g/mol, XLogP of -1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone is sourced from PubChem (CID 68561727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).