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

C15H21IO10 — CID 22813401

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCCI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21IO10/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
InChIKeyDVNOXCLPYIPEES-XOBFJNJYSA-N
MW488.23 g/mol
LogP0.13
Rot. Bonds7

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

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate (PubChem CID 22813401) has the molecular formula C15H21IO10 and a molecular weight of 488.23 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate
PubChem CID22813401
Molecular FormulaC15H21IO10
Molecular Weight488.23 g/mol
Exact Mass488.02
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCCI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21IO10/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
InChIKeyDVNOXCLPYIPEES-XOBFJNJYSA-N
XLogP0.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.23
LogP ≤ 50.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate (CID 22813401) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OCCI)[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-iodoethoxy)oxane-2-carboxylate?
The InChIKey is DVNOXCLPYIPEES-XOBFJNJYSA-N. The full InChI is InChI=1S/C15H21IO10/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-iodoethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate has a molecular weight of 488.23 g/mol, XLogP of 0.13, 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-iodoethoxy)oxane-2-carboxylate is sourced from PubChem (CID 22813401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).