[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate

C21H23IO5 — CID 67157471

IUPAC[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOC1C[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](CI)O1
InChIInChI=1S/C21H23IO5/c1-24-19-12-17(25-14-15-8-4-2-5-9-15)20(18(13-22)26-19)27-21(23)16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19?,20+/m0/s1
InChIKeyPNNAAZOQAJCVLQ-JWQSRSOLSA-N
MW482.31 g/mol
LogP3.99
Rot. Bonds7

About [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 67157471) has the molecular formula C21H23IO5 and a molecular weight of 482.31 g/mol. Its IUPAC name is [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID67157471
Molecular FormulaC21H23IO5
Molecular Weight482.31 g/mol
Exact Mass482.06
IUPAC Name[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOC1C[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](CI)O1
InChIInChI=1S/C21H23IO5/c1-24-19-12-17(25-14-15-8-4-2-5-9-15)20(18(13-22)26-19)27-21(23)16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19?,20+/m0/s1
InChIKeyPNNAAZOQAJCVLQ-JWQSRSOLSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14483785
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate (CID 67157471) is [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate is COC1C[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](CI)O1.
What is the InChIKey of [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is PNNAAZOQAJCVLQ-JWQSRSOLSA-N. The full InChI is InChI=1S/C21H23IO5/c1-24-19-12-17(25-14-15-8-4-2-5-9-15)20(18(13-22)26-19)27-21(23)16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19?,20+/m0/s1.
What are the key properties of [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 482.31 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 67157471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).