[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate

C12H17ClO7 — CID 118225451

IUPAC[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CCl)O1
InChIInChI=1S/C12H17ClO7/c1-6(14)17-9-4-11(18-7(2)15)20-10(5-13)12(9)19-8(3)16/h9-12H,4-5H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyMESKOFKDSYLOJM-WHOHXGKFSA-N
MW308.71 g/mol
LogP0.77
Rot. Bonds4

About [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate

[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate (PubChem CID 118225451) has the molecular formula C12H17ClO7 and a molecular weight of 308.71 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
PubChem CID118225451
Molecular FormulaC12H17ClO7
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Name[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CCl)O1
InChIInChI=1S/C12H17ClO7/c1-6(14)17-9-4-11(18-7(2)15)20-10(5-13)12(9)19-8(3)16/h9-12H,4-5H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyMESKOFKDSYLOJM-WHOHXGKFSA-N
XLogP0.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 50.77
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

[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
CID 59591654
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
CID 58326005
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606
[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate
CID 167273251
[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate
CID 67569005
[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] acetate
CID 90165528
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate (CID 118225451) is [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CCl)O1.
What is the InChIKey of [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate?
The InChIKey is MESKOFKDSYLOJM-WHOHXGKFSA-N. The full InChI is InChI=1S/C12H17ClO7/c1-6(14)17-9-4-11(18-7(2)15)20-10(5-13)12(9)19-8(3)16/h9-12H,4-5H2,1-3H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate?
[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate has a molecular weight of 308.71 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate is sourced from PubChem (CID 118225451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).