[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate

C14H21ClO8 — CID 102133393

IUPAC[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OCCCl)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C14H21ClO8/c1-7-11(21-8(2)16)12(22-9(3)17)13(23-10(4)18)14(20-7)19-6-5-15/h7,11-14H,5-6H2,1-4H3/t7-,11+,12+,13-,14+/m0/s1
InChIKeyQLADVPJMHMOHJO-AJVHJNHVSA-N
MW352.77 g/mol
LogP0.78
Rot. Bonds6

About [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate (PubChem CID 102133393) has the molecular formula C14H21ClO8 and a molecular weight of 352.77 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
PubChem CID102133393
Molecular FormulaC14H21ClO8
Molecular Weight352.77 g/mol
Exact Mass352.09
IUPAC Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OCCCl)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C14H21ClO8/c1-7-11(21-8(2)16)12(22-9(3)17)13(23-10(4)18)14(20-7)19-6-5-15/h7,11-14H,5-6H2,1-4H3/t7-,11+,12+,13-,14+/m0/s1
InChIKeyQLADVPJMHMOHJO-AJVHJNHVSA-N
XLogP0.78
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
CID 15720027
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
CID 101089484
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 138563532
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
CID 69342653

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate (CID 102133393) is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OCCCl)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate?
The InChIKey is QLADVPJMHMOHJO-AJVHJNHVSA-N. The full InChI is InChI=1S/C14H21ClO8/c1-7-11(21-8(2)16)12(22-9(3)17)13(23-10(4)18)14(20-7)19-6-5-15/h7,11-14H,5-6H2,1-4H3/t7-,11+,12+,13-,14+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate has a molecular weight of 352.77 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 102133393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).