[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate

C10H15ClO5 — CID 59591654

IUPAC[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CCl)OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C10H15ClO5/c1-5-9(15-6(2)12)10(16-7(3)13)8(4-11)14-5/h5,8-10H,4H2,1-3H3/t5?,8?,9-,10+/m0/s1
InChIKeyZICZWNOARLROEC-ZUHKJQNLSA-N
MW250.68 g/mol
LogP0.88
Rot. Bonds3

About [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate

[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate (PubChem CID 59591654) has the molecular formula C10H15ClO5 and a molecular weight of 250.68 g/mol. Its IUPAC name is [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
PubChem CID59591654
Molecular FormulaC10H15ClO5
Molecular Weight250.68 g/mol
Exact Mass250.06
IUPAC Name[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CCl)OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C10H15ClO5/c1-5-9(15-6(2)12)10(16-7(3)13)8(4-11)14-5/h5,8-10H,4H2,1-3H3/t5?,8?,9-,10+/m0/s1
InChIKeyZICZWNOARLROEC-ZUHKJQNLSA-N
XLogP0.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
CID 118225451
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,3S,4R,5R,6R)-4-acetyloxy-5,6-difluoro-2-methyloxan-3-yl] acetate
CID 23234522
[(2S,3S,4R,5R,6S)-4-acetyloxy-5,6-difluoro-2-methyloxan-3-yl] acetate
CID 23234523
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
CID 102133393
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate (CID 59591654) is [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1C(CCl)OC(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate?
The InChIKey is ZICZWNOARLROEC-ZUHKJQNLSA-N. The full InChI is InChI=1S/C10H15ClO5/c1-5-9(15-6(2)12)10(16-7(3)13)8(4-11)14-5/h5,8-10H,4H2,1-3H3/t5?,8?,9-,10+/m0/s1.
What are the key properties of [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate?
[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate has a molecular weight of 250.68 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 59591654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).