(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one

C12H21IO2 — CID 102355828

IUPAC(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)C(C)(C)[C@H]1CI
InChIInChI=1S/C12H21IO2/c1-4-5-6-7-10-9(8-13)12(2,3)11(14)15-10/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyLDLGZKFWQHFXOL-UWVGGRQHSA-N
MW324.20 g/mol
LogP3.57
Rot. Bonds5

About (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one

(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one (PubChem CID 102355828) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one
PubChem CID102355828
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)C(C)(C)[C@H]1CI
InChIInChI=1S/C12H21IO2/c1-4-5-6-7-10-9(8-13)12(2,3)11(14)15-10/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyLDLGZKFWQHFXOL-UWVGGRQHSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one
CID 101459127
(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260404
(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 11551413
(2R,3R)-2-(iodomethyl)-3-undecyloxirane
CID 10980657
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
CID 46830433
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
(5R,6S)-5-iodo-6-pentyloxan-2-one
CID 132521395
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one?
The IUPAC name of (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one (CID 102355828) is (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one.
What is the SMILES notation for (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one?
The canonical SMILES for (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one is CCCCC[C@@H]1OC(=O)C(C)(C)[C@H]1CI.
What is the InChIKey of (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one?
The InChIKey is LDLGZKFWQHFXOL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21IO2/c1-4-5-6-7-10-9(8-13)12(2,3)11(14)15-10/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one?
(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one has a molecular weight of 324.20 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one is sourced from PubChem (CID 102355828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).