(4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

C11H17Cl3INO3 — CID 11282213

IUPAC(4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESCOCOC[C@H](C)[C@H](I)[C@H]1N=C(C(Cl)(Cl)Cl)O[C@@H]1C
InChIInChI=1S/C11H17Cl3INO3/c1-6(4-18-5-17-3)8(15)9-7(2)19-10(16-9)11(12,13)14/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1
InChIKeyHJAPCBAYXZEEKD-KZVJFYERSA-N
MW444.52 g/mol
LogP3.60
Rot. Bonds6

About (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 11282213) has the molecular formula C11H17Cl3INO3 and a molecular weight of 444.52 g/mol. Its IUPAC name is (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID11282213
Molecular FormulaC11H17Cl3INO3
Molecular Weight444.52 g/mol
Exact Mass442.93
IUPAC Name(4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESCOCOC[C@H](C)[C@H](I)[C@H]1N=C(C(Cl)(Cl)Cl)O[C@@H]1C
InChIInChI=1S/C11H17Cl3INO3/c1-6(4-18-5-17-3)8(15)9-7(2)19-10(16-9)11(12,13)14/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1
InChIKeyHJAPCBAYXZEEKD-KZVJFYERSA-N
XLogP3.60
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (CID 11282213) is (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is COCOC[C@H](C)[C@H](I)[C@H]1N=C(C(Cl)(Cl)Cl)O[C@@H]1C.
What is the InChIKey of (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is HJAPCBAYXZEEKD-KZVJFYERSA-N. The full InChI is InChI=1S/C11H17Cl3INO3/c1-6(4-18-5-17-3)8(15)9-7(2)19-10(16-9)11(12,13)14/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 444.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1S,2S)-1-iodo-3-(methoxymethoxy)-2-methylpropyl]-5-methyl-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11282213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).