[(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate

C12H17ClO7 — CID 10892228

IUPAC[(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]([C@@H](CCl)OC(C)=O)OC[C@@H]1OC(C)=O
InChIInChI=1S/C12H17ClO7/c1-6(14)18-9(4-13)11-12(20-8(3)16)10(5-17-11)19-7(2)15/h9-12H,4-5H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyWVMVOZCGNVCLEW-WRWGMCAJSA-N
MW308.71 g/mol
LogP0.42
Rot. Bonds5

About [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate

[(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate (PubChem CID 10892228) has the molecular formula C12H17ClO7 and a molecular weight of 308.71 g/mol. Its IUPAC name is [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate
PubChem CID10892228
Molecular FormulaC12H17ClO7
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Name[(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]([C@@H](CCl)OC(C)=O)OC[C@@H]1OC(C)=O
InChIInChI=1S/C12H17ClO7/c1-6(14)18-9(4-13)11-12(20-8(3)16)10(5-17-11)19-7(2)15/h9-12H,4-5H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyWVMVOZCGNVCLEW-WRWGMCAJSA-N
XLogP0.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-2-[(2S,3R,4S)-4-acetyloxy-3-methoxyoxolan-2-yl]ethyl] acetate
CID 170851439
[(2S,3R,4S)-2-[(1R)-1-acetyloxyethyl]-4-methoxyoxolan-3-yl] acetate
CID 6428079
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
CID 162510937

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate (CID 10892228) is [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H]([C@@H](CCl)OC(C)=O)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate?
The InChIKey is WVMVOZCGNVCLEW-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H17ClO7/c1-6(14)18-9(4-13)11-12(20-8(3)16)10(5-17-11)19-7(2)15/h9-12H,4-5H2,1-3H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate?
[(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate has a molecular weight of 308.71 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-4-acetyloxy-5-[(1S)-1-acetyloxy-2-chloroethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 10892228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).