(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane

C16H21IO3 — CID 15737546

IUPAC(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane
SMILESC=C(I)[C@@H]1O[C@H]1CCCCOCOCc1ccccc1
InChIInChI=1S/C16H21IO3/c1-13(17)16-15(20-16)9-5-6-10-18-12-19-11-14-7-3-2-4-8-14/h2-4,7-8,15-16H,1,5-6,9-12H2/t15-,16-/m0/s1
InChIKeyHEFNWRVUMCXTRY-HOTGVXAUSA-N
MW388.25 g/mol
LogP4.06
Rot. Bonds10

About (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane

(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane (PubChem CID 15737546) has the molecular formula C16H21IO3 and a molecular weight of 388.25 g/mol. Its IUPAC name is (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane
PubChem CID15737546
Molecular FormulaC16H21IO3
Molecular Weight388.25 g/mol
Exact Mass388.05
IUPAC Name(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane
SMILESC=C(I)[C@@H]1O[C@H]1CCCCOCOCc1ccccc1
InChIInChI=1S/C16H21IO3/c1-13(17)16-15(20-16)9-5-6-10-18-12-19-11-14-7-3-2-4-8-14/h2-4,7-8,15-16H,1,5-6,9-12H2/t15-,16-/m0/s1
InChIKeyHEFNWRVUMCXTRY-HOTGVXAUSA-N
XLogP4.06
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
[(2S,3S)-3-(3-phenylmethoxyprop-1-en-2-yl)oxiran-2-yl]methanol
CID 11746139
undec-10-ynoxymethoxymethylbenzene
CID 156529711
lithium pentoxymethoxymethylbenzene
CID 172535131
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
trimethyl-[2-(phenylmethoxymethoxy)ethyl]silane
CID 15148810
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
8-methylnon-8-enoxymethylbenzene
CID 10776845
7-(2-methylprop-2-enoxy)heptoxymethylbenzene
CID 19780192
N-(4-phenylmethoxybutyl)cyclopropanamine
CID 62445391
(2S,3S)-5-ethoxy-3-methyl-2-(6-phenylmethoxyhexyl)oxolane
CID 101462232

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane?
The IUPAC name of (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane (CID 15737546) is (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane.
What is the SMILES notation for (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane?
The canonical SMILES for (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane is C=C(I)[C@@H]1O[C@H]1CCCCOCOCc1ccccc1.
What is the InChIKey of (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane?
The InChIKey is HEFNWRVUMCXTRY-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H21IO3/c1-13(17)16-15(20-16)9-5-6-10-18-12-19-11-14-7-3-2-4-8-14/h2-4,7-8,15-16H,1,5-6,9-12H2/t15-,16-/m0/s1.
What are the key properties of (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane?
(2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane has a molecular weight of 388.25 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-iodoethenyl)-3-[4-(phenylmethoxymethoxy)butyl]oxirane is sourced from PubChem (CID 15737546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).