methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate

C15H21ClO10 — CID 15720027

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCCCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21ClO10/c1-7(17)23-10-11(24-8(2)18)13(25-9(3)19)15(22-6-5-16)26-12(10)14(20)21-4/h10-13,15H,5-6H2,1-4H3/t10-,11-,12-,13+,15+/m0/s1
InChIKeyAWURIAXZAPXHSB-XOBFJNJYSA-N
MW396.78 g/mol
LogP-0.07
Rot. Bonds7

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate (PubChem CID 15720027) has the molecular formula C15H21ClO10 and a molecular weight of 396.78 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
PubChem CID15720027
Molecular FormulaC15H21ClO10
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCCCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21ClO10/c1-7(17)23-10-11(24-8(2)18)13(25-9(3)19)15(22-6-5-16)26-12(10)14(20)21-4/h10-13,15H,5-6H2,1-4H3/t10-,11-,12-,13+,15+/m0/s1
InChIKeyAWURIAXZAPXHSB-XOBFJNJYSA-N
XLogP-0.07
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
CID 14048635
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
CID 102133393
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 168814831
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
[(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
CID 174083964
CID 174083964
methyl 3,4,5-triacetyloxy-6-[(2R)-butan-2-yl]oxyoxane-2-carboxylate
CID 91752390
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate
CID 10742133
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate (CID 15720027) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OCCCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate?
The InChIKey is AWURIAXZAPXHSB-XOBFJNJYSA-N. The full InChI is InChI=1S/C15H21ClO10/c1-7(17)23-10-11(24-8(2)18)13(25-9(3)19)15(22-6-5-16)26-12(10)14(20)21-4/h10-13,15H,5-6H2,1-4H3/t10-,11-,12-,13+,15+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate has a molecular weight of 396.78 g/mol, XLogP of -0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate is sourced from PubChem (CID 15720027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).