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

C12H15ClFIO8 — CID 102476443

IUPAC[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@@H](OC(C)=O)C(OC(C)=O)C(F)(Cl)I
InChIInChI=1S/C12H15ClFIO8/c1-6(17)20-4-9(21-5-16)10(22-7(2)18)11(12(13,14)15)23-8(3)19/h5,9-11H,4H2,1-3H3/t9-,10-,11?,12?/m1/s1
InChIKeyNRCCNNBHXQQBDS-QYNFOATHSA-N
MW468.60 g/mol
LogP1.25
Rot. Bonds9

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

[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate (PubChem CID 102476443) has the molecular formula C12H15ClFIO8 and a molecular weight of 468.60 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate
PubChem CID102476443
Molecular FormulaC12H15ClFIO8
Molecular Weight468.60 g/mol
Exact Mass467.95
IUPAC Name[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@@H](OC(C)=O)C(OC(C)=O)C(F)(Cl)I
InChIInChI=1S/C12H15ClFIO8/c1-6(17)20-4-9(21-5-16)10(22-7(2)18)11(12(13,14)15)23-8(3)19/h5,9-11H,4H2,1-3H3/t9-,10-,11?,12?/m1/s1
InChIKeyNRCCNNBHXQQBDS-QYNFOATHSA-N
XLogP1.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.25
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
CID 101139602
[(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
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(3,4-diacetyloxy-2-ethenoxypentyl) acetate
CID 123279901
(3-acetyloxy-2-formyloxypropyl) acetate
CID 23568328
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
CID 175942758
CID 175942758
[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate
CID 56958152
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate?
The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate (CID 102476443) is [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate is CC(=O)OC[C@@H](OC=O)[C@@H](OC(C)=O)C(OC(C)=O)C(F)(Cl)I.
What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate?
The InChIKey is NRCCNNBHXQQBDS-QYNFOATHSA-N. The full InChI is InChI=1S/C12H15ClFIO8/c1-6(17)20-4-9(21-5-16)10(22-7(2)18)11(12(13,14)15)23-8(3)19/h5,9-11H,4H2,1-3H3/t9-,10-,11?,12?/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate?
[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate has a molecular weight of 468.60 g/mol, XLogP of 1.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate is sourced from PubChem (CID 102476443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).