(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one

C12H13IO3 — CID 122380107

IUPAC(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one
SMILESCc1cccc([C@@]2(CI)CCOC(=O)O2)c1
InChIInChI=1S/C12H13IO3/c1-9-3-2-4-10(7-9)12(8-13)5-6-15-11(14)16-12/h2-4,7H,5-6,8H2,1H3/t12-/m0/s1
InChIKeyNSUOEKYSCBIKLS-LBPRGKRZSA-N
MW332.14 g/mol
LogP3.18
Rot. Bonds2

About (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one

(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one (PubChem CID 122380107) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one
PubChem CID122380107
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one
SMILESCc1cccc([C@@]2(CI)CCOC(=O)O2)c1
InChIInChI=1S/C12H13IO3/c1-9-3-2-4-10(7-9)12(8-13)5-6-15-11(14)16-12/h2-4,7H,5-6,8H2,1H3/t12-/m0/s1
InChIKeyNSUOEKYSCBIKLS-LBPRGKRZSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylphenyl)oxetan-2-yl]methanol
CID 117258789
5-methyl-5-(3-methylphenyl)oxolan-2-one
CID 10679234
(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane
CID 132510677
2-methyl-2-(3-methylphenyl)cyclobutan-1-one
CID 86070267
1-(1-ethynylcyclopropyl)-3-methylbenzene
CID 165442265
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460
ethane;4-ethyl-4-(3-methylphenyl)oxane
CID 143442459
[1-(3-methylphenyl)cyclopropyl]methanol
CID 55253193
N-methyl-1-[4-(3-methylphenyl)oxan-4-yl]methanamine
CID 62596266
2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile
CID 86187359
1-methyl-3-[1-(3-methylphenyl)cyclohexyl]benzene
CID 19798314
2-methyl-2-(3-methylphenyl)oxirane
CID 62774936

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one?
The IUPAC name of (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one (CID 122380107) is (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one.
What is the SMILES notation for (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one?
The canonical SMILES for (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one is Cc1cccc([C@@]2(CI)CCOC(=O)O2)c1.
What is the InChIKey of (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one?
The InChIKey is NSUOEKYSCBIKLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13IO3/c1-9-3-2-4-10(7-9)12(8-13)5-6-15-11(14)16-12/h2-4,7H,5-6,8H2,1H3/t12-/m0/s1.
What are the key properties of (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one?
(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one has a molecular weight of 332.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one is sourced from PubChem (CID 122380107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).