(3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one

C12H13IO2 — CID 11438460

IUPAC(3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one
SMILESCc1cccc([C@@H]2C[C@@H](CI)OC2=O)c1
InChIInChI=1S/C12H13IO2/c1-8-3-2-4-9(5-8)11-6-10(7-13)15-12(11)14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyGQECYADBXXXEDP-QWRGUYRKSA-N
MW316.14 g/mol
LogP2.83
Rot. Bonds2

About (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one

(3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one (PubChem CID 11438460) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one
PubChem CID11438460
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name(3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one
SMILESCc1cccc([C@@H]2C[C@@H](CI)OC2=O)c1
InChIInChI=1S/C12H13IO2/c1-8-3-2-4-9(5-8)11-6-10(7-13)15-12(11)14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyGQECYADBXXXEDP-QWRGUYRKSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.83
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-methylphenyl)oxolane-2,5-dione
CID 71683747
5-(iodomethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one
CID 175360935
5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile
CID 82125983
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
(5S)-5-(3-methylphenyl)-1,3-oxazolidin-2-one
CID 69282063
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308
4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 162373113
6-(3-methylphenyl)-1,3-oxazinan-2-one
CID 105444857
4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
CID 79022072
(6R)-6-(3-methylphenyl)-1,3-oxazinan-2-one
CID 175383722
(4S,5R)-3-tert-butyl-4-methyl-5-(3-methylphenyl)-1,3-oxazolidin-2-one
CID 59135218
2-methyl-3-(3-methylphenyl)oxirane
CID 72951776

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one?
The IUPAC name of (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one (CID 11438460) is (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one is Cc1cccc([C@@H]2C[C@@H](CI)OC2=O)c1.
What is the InChIKey of (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one?
The InChIKey is GQECYADBXXXEDP-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13IO2/c1-8-3-2-4-9(5-8)11-6-10(7-13)15-12(11)14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one?
(3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one has a molecular weight of 316.14 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(iodomethyl)-3-(3-methylphenyl)oxolan-2-one is sourced from PubChem (CID 11438460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).