[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate

C12H16ClIO8 — CID 101139602

IUPAC[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(Cl)I
InChIInChI=1S/C12H16ClIO8/c1-6(16)19-4-9(20-5-15)10(21-7(2)17)11(12(13)14)22-8(3)18/h5,9-12H,4H2,1-3H3/t9-,10+,11+,12?/m1/s1
InChIKeyAEVCLMITUVXLPU-FEZOTEKNSA-N
MW450.61 g/mol
LogP0.95
Rot. Bonds9

About [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate

[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate (PubChem CID 101139602) has the molecular formula C12H16ClIO8 and a molecular weight of 450.61 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
PubChem CID101139602
Molecular FormulaC12H16ClIO8
Molecular Weight450.61 g/mol
Exact Mass449.96
IUPAC Name[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(Cl)I
InChIInChI=1S/C12H16ClIO8/c1-6(16)19-4-9(20-5-15)10(21-7(2)17)11(12(13)14)22-8(3)18/h5,9-12H,4H2,1-3H3/t9-,10+,11+,12?/m1/s1
InChIKeyAEVCLMITUVXLPU-FEZOTEKNSA-N
XLogP0.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate
CID 102476443
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate
CID 102391789
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(3,4-diacetyloxy-2-ethenoxypentyl) acetate
CID 123279901
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate?
The IUPAC name of [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate (CID 101139602) is [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate.
What is the SMILES notation for [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate?
The canonical SMILES for [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate is CC(=O)OC[C@@H](OC=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(Cl)I.
What is the InChIKey of [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate?
The InChIKey is AEVCLMITUVXLPU-FEZOTEKNSA-N. The full InChI is InChI=1S/C12H16ClIO8/c1-6(16)19-4-9(20-5-15)10(21-7(2)17)11(12(13)14)22-8(3)18/h5,9-12H,4H2,1-3H3/t9-,10+,11+,12?/m1/s1.
What are the key properties of [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate?
[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate has a molecular weight of 450.61 g/mol, XLogP of 0.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate is sourced from PubChem (CID 101139602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).