(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane

C12H15IO2 — CID 125455983

IUPAC(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane
SMILESCOc1cccc([C@@H]2CO[C@H](CI)C2)c1
InChIInChI=1S/C12H15IO2/c1-14-11-4-2-3-9(5-11)10-6-12(7-13)15-8-10/h2-5,10,12H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyJOXRGIQFFMBDBZ-JQWIXIFHSA-N
MW318.15 g/mol
LogP3.00
Rot. Bonds3

About (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane

(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane (PubChem CID 125455983) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane.

Molecular Properties

Compound Name(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane
PubChem CID125455983
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane
SMILESCOc1cccc([C@@H]2CO[C@H](CI)C2)c1
InChIInChI=1S/C12H15IO2/c1-14-11-4-2-3-9(5-11)10-6-12(7-13)15-8-10/h2-5,10,12H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyJOXRGIQFFMBDBZ-JQWIXIFHSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)oxetane
CID 130113867
(2R)-2-(3-methoxyphenyl)oxirane
CID 22882163
N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 61024965
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
1-methoxy-3-(3-methylidenecyclobutyl)benzene
CID 156818546
carbanide;1-cyclopropyl-3-methoxybenzene;tungsten
CID 169265135
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
3-(3-methoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]cyclobutan-1-amine
CID 61040203
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 100945526
[(1S,3S)-3-(3-methoxyphenyl)cyclopentyl]methanol
CID 125472378

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane?
The IUPAC name of (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane (CID 125455983) is (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane.
What is the SMILES notation for (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane?
The canonical SMILES for (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane is COc1cccc([C@@H]2CO[C@H](CI)C2)c1.
What is the InChIKey of (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane?
The InChIKey is JOXRGIQFFMBDBZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15IO2/c1-14-11-4-2-3-9(5-11)10-6-12(7-13)15-8-10/h2-5,10,12H,6-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane?
(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane has a molecular weight of 318.15 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane is sourced from PubChem (CID 125455983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).