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

C13H19ClO8 — CID 101089484

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCCCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19ClO8/c1-7(15)19-6-10-11(20-8(2)16)12(21-9(3)17)13(22-10)18-5-4-14/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyKDIXGYMKYBHWBF-NDBYEHHHSA-N
MW338.74 g/mol
LogP0.39
Rot. Bonds7

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

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate (PubChem CID 101089484) has the molecular formula C13H19ClO8 and a molecular weight of 338.74 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
PubChem CID101089484
Molecular FormulaC13H19ClO8
Molecular Weight338.74 g/mol
Exact Mass338.08
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCCCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19ClO8/c1-7(15)19-6-10-11(20-8(2)16)12(21-9(3)17)13(22-10)18-5-4-14/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyKDIXGYMKYBHWBF-NDBYEHHHSA-N
XLogP0.39
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 50.39
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'}

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Related Compounds

[(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
[(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,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 139298090
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629317
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate
CID 91364859
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
CID 132555462
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate (CID 101089484) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate?
The InChIKey is KDIXGYMKYBHWBF-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H19ClO8/c1-7(15)19-6-10-11(20-8(2)16)12(21-9(3)17)13(22-10)18-5-4-14/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate has a molecular weight of 338.74 g/mol, XLogP of 0.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101089484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).